2-amino-6-phosphono-3-sulfanylbenzoic acid

C7H8NO5PS — CID 139919549

IUPAC2-amino-6-phosphono-3-sulfanylbenzoic acid
SMILESNc1c(S)ccc(P(=O)(O)O)c1C(=O)O
InChIInChI=1S/C7H8NO5PS/c8-6-4(15)2-1-3(14(11,12)13)5(6)7(9)10/h1-2,15H,8H2,(H,9,10)(H2,11,12,13)
InChIKeyIFARRABWWRYBIV-UHFFFAOYSA-N
MW249.18 g/mol
LogP0.06
Rot. Bonds2

About 2-amino-6-phosphono-3-sulfanylbenzoic acid

2-amino-6-phosphono-3-sulfanylbenzoic acid (PubChem CID 139919549) has the molecular formula C7H8NO5PS and a molecular weight of 249.18 g/mol. Its IUPAC name is 2-amino-6-phosphono-3-sulfanylbenzoic acid.

Molecular Properties

Compound Name2-amino-6-phosphono-3-sulfanylbenzoic acid
PubChem CID139919549
Molecular FormulaC7H8NO5PS
Molecular Weight249.18 g/mol
Exact Mass248.99
IUPAC Name2-amino-6-phosphono-3-sulfanylbenzoic acid
SMILESNc1c(S)ccc(P(=O)(O)O)c1C(=O)O
InChIInChI=1S/C7H8NO5PS/c8-6-4(15)2-1-3(14(11,12)13)5(6)7(9)10/h1-2,15H,8H2,(H,9,10)(H2,11,12,13)
InChIKeyIFARRABWWRYBIV-UHFFFAOYSA-N
XLogP0.06
TPSA120.85 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-phosphono-4-sulfanylbenzoic acid
CID 139919591
3,4-diamino-2-phosphonobenzoic acid
CID 66809110
2,5-diaminobenzene-1,4-dithiol;phosphoric acid
CID 17384276
2-amino-3-methyl-4-sulfanylbenzoic acid
CID 174249860
2-phosphonoterephthalic acid
CID 11708570
2,3-difluoro-6-sulfanylbenzoic acid
CID 156556982
(2-amino-3-methylphenyl)phosphonic acid
CID 19089383
2,3,4,5-tetraamino-6-hydroxybenzoic acid
CID 171781935
4-amino-3-hydroxynaphthalene-1,2-dicarboxylic acid
CID 139899447
5,6-diaminonaphthalene-1,2,3,4-tetracarboxylic acid
CID 137331715
(2,4,5-triphosphonophenyl)phosphonic acid
CID 59806858
4-hydroxy-2,6-bis(sulfanyl)benzoic acid
CID 152683614

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-phosphono-3-sulfanylbenzoic acid?
The IUPAC name of 2-amino-6-phosphono-3-sulfanylbenzoic acid (CID 139919549) is 2-amino-6-phosphono-3-sulfanylbenzoic acid.
What is the SMILES notation for 2-amino-6-phosphono-3-sulfanylbenzoic acid?
The canonical SMILES for 2-amino-6-phosphono-3-sulfanylbenzoic acid is Nc1c(S)ccc(P(=O)(O)O)c1C(=O)O.
What is the InChIKey of 2-amino-6-phosphono-3-sulfanylbenzoic acid?
The InChIKey is IFARRABWWRYBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8NO5PS/c8-6-4(15)2-1-3(14(11,12)13)5(6)7(9)10/h1-2,15H,8H2,(H,9,10)(H2,11,12,13).
What are the key properties of 2-amino-6-phosphono-3-sulfanylbenzoic acid?
2-amino-6-phosphono-3-sulfanylbenzoic acid has a molecular weight of 249.18 g/mol, XLogP of 0.06, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-phosphono-3-sulfanylbenzoic acid is sourced from PubChem (CID 139919549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).