4-amino-2-sulfanylbenzenesulfonic acid

C6H7NO3S2 — CID 23287472

IUPAC4-amino-2-sulfanylbenzenesulfonic acid
SMILESNc1ccc(S(=O)(=O)O)c(S)c1
InChIInChI=1S/C6H7NO3S2/c7-4-1-2-6(5(11)3-4)12(8,9)10/h1-3,11H,7H2,(H,8,9,10)
InChIKeyATPSSXXGBSZRFF-UHFFFAOYSA-N
MW205.26 g/mol
LogP0.80
Rot. Bonds1

About 4-amino-2-sulfanylbenzenesulfonic acid

4-amino-2-sulfanylbenzenesulfonic acid (PubChem CID 23287472) has the molecular formula C6H7NO3S2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-amino-2-sulfanylbenzenesulfonic acid.

Molecular Properties

Compound Name4-amino-2-sulfanylbenzenesulfonic acid
PubChem CID23287472
Molecular FormulaC6H7NO3S2
Molecular Weight205.26 g/mol
Exact Mass204.99
IUPAC Name4-amino-2-sulfanylbenzenesulfonic acid
SMILESNc1ccc(S(=O)(=O)O)c(S)c1
InChIInChI=1S/C6H7NO3S2/c7-4-1-2-6(5(11)3-4)12(8,9)10/h1-3,11H,7H2,(H,8,9,10)
InChIKeyATPSSXXGBSZRFF-UHFFFAOYSA-N
XLogP0.80
TPSA80.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

potassium 5-amino-2-sulfophenolate
CID 101303999
5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 5134319
5-amino-2-[(E)-2-(5-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 159487607
2-acetamido-4-aminobenzenesulfonic acid
CID 19766995
3,7-diaminonaphthalene-1-sulfonic acid
CID 18431403
4-amino-2-(2-bromoacetyl)benzenesulfonic acid
CID 21152115
3,6-diaminonaphthalene-2-sulfonic acid
CID 87527347
4-amino-2-(3-methoxyprop-2-enyl)benzenesulfonic acid
CID 174737488
CID 175222790
CID 175222790
3-amino-4-methyl-2-sulfanylbenzenesulfonic acid
CID 20504766
5-amino-2-(4-amino-2-hydroxyphenyl)sulfonylphenol
CID 504331
2-(4-amino-2-hydroxyphenyl)benzenesulfonic acid
CID 139847780

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-sulfanylbenzenesulfonic acid?
The IUPAC name of 4-amino-2-sulfanylbenzenesulfonic acid (CID 23287472) is 4-amino-2-sulfanylbenzenesulfonic acid.
What is the SMILES notation for 4-amino-2-sulfanylbenzenesulfonic acid?
The canonical SMILES for 4-amino-2-sulfanylbenzenesulfonic acid is Nc1ccc(S(=O)(=O)O)c(S)c1.
What is the InChIKey of 4-amino-2-sulfanylbenzenesulfonic acid?
The InChIKey is ATPSSXXGBSZRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S2/c7-4-1-2-6(5(11)3-4)12(8,9)10/h1-3,11H,7H2,(H,8,9,10).
What are the key properties of 4-amino-2-sulfanylbenzenesulfonic acid?
4-amino-2-sulfanylbenzenesulfonic acid has a molecular weight of 205.26 g/mol, XLogP of 0.80, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-sulfanylbenzenesulfonic acid is sourced from PubChem (CID 23287472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).