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6099-56-5

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Basic Information
CAS No.: 6099-56-5
Name: 3,4-Dihydroxybenzenesulfonic acid monoammonium salt
Molecular Structure:
Molecular Structure of 6099-56-5 (3,4-Dihydroxybenzenesulfonic acid monoammonium salt)
Formula: C6H5O5S.NH4
Molecular Weight: 207.20
Synonyms: Benzenesulfonicacid, 3,4-dihydroxy-, monoammonium salt (8CI,9CI);3,4-Dihydroxybenzenesulfonic acid monoammonium salt;Pyrocatechol-4-sulfonic acid ammonium salt;
Boiling Point: 543.4 °C at 760 mmHg
Flash Point: 282.4 °C
PSA: 115.24000
LogP: 1.46630
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Specification

The IUPAC name of 3,4-Dihydroxybenzenesulfonic acid monoammonium salt is azane; 3,4-dihydroxybenzenesulfonic acid. With the CAS registry number 6099-56-5, it is also named as Pyrocatechol-4-sulfonic acid ammonium salt. The product is used as intermediates in organic synthesis. In addition, its molecular formula is C6H5O5S.NH4 and its molecular weight is 207.20.

The other characteristics of 3,4-Dihydroxybenzenesulfonic acid monoammonium salt can be summarized as: (1)#H bond acceptors: 6; (2)#H bond donors: 6; (3)#Freely Rotating Bonds: 3; (4)Rotatable Bond Count: 1; (5)Tautomer Count: 8; (6)Exact Mass: 207.020143; (7)MonoIsotopic Mass: 207.020143; (8)Topological Polar Surface Area: 104; (9)Heavy Atom Count: 13; (10)Complexity: 241; (11)Polar Surface Area: 106.04 Å2; (12)Flash Point: 282.4 °C; (13)Enthalpy of Vaporization: 86.48 kJ/mol; (14)Boiling Point: 543.4 °C at 760 mmHg; (15)Vapour Pressure: 1.22E-12 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: [NH4+].Oc1ccc(cc1O)S([O-])(=O)=O
(2)InChI: InChI=1/C6H6O5S.H3N/c7-5-2-1-4(3-6(5)8)12(9,10)11;/h1-3,7-8H,(H,9,10,11);1H3
(3)InChIKey: NXIXYAIYSSMLJK-UHFFFAOYAM