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1240-04-6

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Basic Information
CAS No.: 1240-04-6
Name: 1,3,5[10]-ESTRATRIEN-3-OL-17-ONE SULFATE POTASSIUM SALT
Molecular Structure:
Molecular Structure of 1240-04-6 (1,3,5[10]-ESTRATRIEN-3-OL-17-ONE SULFATE POTASSIUM SALT)
Formula: C18H22KO5S
Molecular Weight: 389.5276
Synonyms: Estronesulfate potassium salt (6CI);Estrone, hydrogen sulfate, potassium salt(7CI,8CI);Estrone 3-sulfate potassium salt;NSC 18054;Potassium estrone3-monosulfate;Potassium estrone sulfate;
EINECS: 214-985-1
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 89.05000
LogP: 4.37420
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Specification

The Estra-1,3,5(10)-trien-17-one,3-(sulfooxy)-, potassium salt (9CI), with the CAS registry number 1240-04-6, is also known as 1,3,5[10]-Estratrien-3-ol-17-one sulfate potassium salt. Its EINECS registry number is 214-985-1. This chemical's molecular formula is C18H22KO5S and molecular weight is 389.5276. What's more, its IUPAC name is called Potassium [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Properties Computed from Structure about Estra-1,3,5(10)-trien-17-one,3-(sulfooxy)-, potassium salt (9CI) are: (1)H-Bond Donor: 1; (2)H-Bond Acceptor: 5; (3)Rotatable Bond Count: 2; (4)Tautomer Count: 2; (5)Exact Mass: 389.082501; (6)MonoIsotopic Mass: 389.082501; (7)Topological Polar Surface Area: 89; (8)Heavy Atom Count: 25; (9)Formal Charge: 1; (10)Complexity: 624; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 4; (13)Undefined Atom StereoCenter Count: 0; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 2.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: CC12CCC3c4ccc(cc4CCC3C1CCC2=O)OS(=O)(=O)O.[K]
(2) InChI: InChI=1/C18H22O5S.K/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/t14-,15-,16+,18+;/m1./s1
(3) InChIKey: JFIBAFYJSLMYFH-ZFINNJDLBP