5-amino-2-phosphono-4-sulfanylbenzoic acid

C7H8NO5PS — CID 139919591

IUPAC5-amino-2-phosphono-4-sulfanylbenzoic acid
SMILESNc1cc(C(=O)O)c(P(=O)(O)O)cc1S
InChIInChI=1S/C7H8NO5PS/c8-4-1-3(7(9)10)5(2-6(4)15)14(11,12)13/h1-2,15H,8H2,(H,9,10)(H2,11,12,13)
InChIKeyXPWMUDXQMXEOKU-UHFFFAOYSA-N
MW249.18 g/mol
LogP0.06
Rot. Bonds2

About 5-amino-2-phosphono-4-sulfanylbenzoic acid

5-amino-2-phosphono-4-sulfanylbenzoic acid (PubChem CID 139919591) has the molecular formula C7H8NO5PS and a molecular weight of 249.18 g/mol. Its IUPAC name is 5-amino-2-phosphono-4-sulfanylbenzoic acid.

Molecular Properties

Compound Name5-amino-2-phosphono-4-sulfanylbenzoic acid
PubChem CID139919591
Molecular FormulaC7H8NO5PS
Molecular Weight249.18 g/mol
Exact Mass248.99
IUPAC Name5-amino-2-phosphono-4-sulfanylbenzoic acid
SMILESNc1cc(C(=O)O)c(P(=O)(O)O)cc1S
InChIInChI=1S/C7H8NO5PS/c8-4-1-3(7(9)10)5(2-6(4)15)14(11,12)13/h1-2,15H,8H2,(H,9,10)(H2,11,12,13)
InChIKeyXPWMUDXQMXEOKU-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

2,5-diaminobenzene-1,4-dithiol;phosphoric acid
CID 17384276
4-amino-2-bromo-5-sulfanylbenzoic acid
CID 91874793
2-amino-6-phosphono-3-sulfanylbenzoic acid
CID 139919549
2-phosphonoterephthalic acid
CID 11708570
2-amino-4-fluoro-5-sulfanylbenzoic acid
CID 70115569
3,4-diamino-2-phosphonobenzoic acid
CID 66809110
2-amino-4,5-diiodobenzoic acid
CID 20534143
2,4,5-triaminobenzenethiol
CID 67981805
3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130821191
CID 144689894
CID 144689894
2-amino-3-sulfanyl-5-sulfobenzoic acid
CID 139919559
7-amino-4-sulfanyl-1-benzothiophene-5-carboxylic acid
CID 130788787

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-phosphono-4-sulfanylbenzoic acid?
The IUPAC name of 5-amino-2-phosphono-4-sulfanylbenzoic acid (CID 139919591) is 5-amino-2-phosphono-4-sulfanylbenzoic acid.
What is the SMILES notation for 5-amino-2-phosphono-4-sulfanylbenzoic acid?
The canonical SMILES for 5-amino-2-phosphono-4-sulfanylbenzoic acid is Nc1cc(C(=O)O)c(P(=O)(O)O)cc1S.
What is the InChIKey of 5-amino-2-phosphono-4-sulfanylbenzoic acid?
The InChIKey is XPWMUDXQMXEOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8NO5PS/c8-4-1-3(7(9)10)5(2-6(4)15)14(11,12)13/h1-2,15H,8H2,(H,9,10)(H2,11,12,13).
What are the key properties of 5-amino-2-phosphono-4-sulfanylbenzoic acid?
5-amino-2-phosphono-4-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 5-amino-2-phosphono-4-sulfanylbenzoic acid is sourced from PubChem (CID 139919591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).