2-amino-3-sulfanyl-5-sulfobenzoic acid

C7H7NO5S2 — CID 139919559

IUPAC2-amino-3-sulfanyl-5-sulfobenzoic acid
SMILESNc1c(S)cc(S(=O)(=O)O)cc1C(=O)O
InChIInChI=1S/C7H7NO5S2/c8-6-4(7(9)10)1-3(2-5(6)14)15(11,12)13/h1-2,14H,8H2,(H,9,10)(H,11,12,13)
InChIKeyJCCBBNJSOHFOMY-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.50
Rot. Bonds2

About 2-amino-3-sulfanyl-5-sulfobenzoic acid

2-amino-3-sulfanyl-5-sulfobenzoic acid (PubChem CID 139919559) has the molecular formula C7H7NO5S2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-amino-3-sulfanyl-5-sulfobenzoic acid.

Molecular Properties

Compound Name2-amino-3-sulfanyl-5-sulfobenzoic acid
PubChem CID139919559
Molecular FormulaC7H7NO5S2
Molecular Weight249.27 g/mol
Exact Mass248.98
IUPAC Name2-amino-3-sulfanyl-5-sulfobenzoic acid
SMILESNc1c(S)cc(S(=O)(=O)O)cc1C(=O)O
InChIInChI=1S/C7H7NO5S2/c8-6-4(7(9)10)1-3(2-5(6)14)15(11,12)13/h1-2,14H,8H2,(H,9,10)(H,11,12,13)
InChIKeyJCCBBNJSOHFOMY-UHFFFAOYSA-N
XLogP0.50
TPSA117.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

CID 159296954
CID 159296954
CID 131877005
CID 131877005
2-amino-5-(dimethylsulfamoyl)-3-methylbenzoic acid
CID 154201138
2-hydroxy-3,5-disulfobenzoic acid
CID 23422677
2-hydroxy-3-methoxy-5-sulfobenzoic acid
CID 139951526
2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
CID 178078504
4-sulfophthalic acid;trihydrochloride
CID 173375578
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
5-acetyl-3-amino-4-hydroxynaphthalene-2,7-disulfonic acid
CID 163816921
2,3,5-triaminobenzoic acid
CID 18407375
4-amino-3,5-diiodobenzenesulfonic acid
CID 46707047
4-amino-3,5-dimethoxybenzenesulfonic acid
CID 139685863

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-sulfanyl-5-sulfobenzoic acid?
The IUPAC name of 2-amino-3-sulfanyl-5-sulfobenzoic acid (CID 139919559) is 2-amino-3-sulfanyl-5-sulfobenzoic acid.
What is the SMILES notation for 2-amino-3-sulfanyl-5-sulfobenzoic acid?
The canonical SMILES for 2-amino-3-sulfanyl-5-sulfobenzoic acid is Nc1c(S)cc(S(=O)(=O)O)cc1C(=O)O.
What is the InChIKey of 2-amino-3-sulfanyl-5-sulfobenzoic acid?
The InChIKey is JCCBBNJSOHFOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO5S2/c8-6-4(7(9)10)1-3(2-5(6)14)15(11,12)13/h1-2,14H,8H2,(H,9,10)(H,11,12,13).
What are the key properties of 2-amino-3-sulfanyl-5-sulfobenzoic acid?
2-amino-3-sulfanyl-5-sulfobenzoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.50, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-sulfanyl-5-sulfobenzoic acid is sourced from PubChem (CID 139919559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).