2-[(2-carboxyphenyl)disulfanyl]benzoic acid

C14H10O4S2 — CID 8409

IUPAC2-[(2-carboxyphenyl)disulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SSc1ccccc1C(=O)O
InChIInChI=1S/C14H10O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKeyLBEMXJWGHIEXRA-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.88
Rot. Bonds5

About 2-[(2-carboxyphenyl)disulfanyl]benzoic acid

2-[(2-carboxyphenyl)disulfanyl]benzoic acid (PubChem CID 8409) has the molecular formula C14H10O4S2 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[(2-carboxyphenyl)disulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-carboxyphenyl)disulfanyl]benzoic acid
PubChem CID8409
Molecular FormulaC14H10O4S2
Molecular Weight306.36 g/mol
Exact Mass306.00
IUPAC Name2-[(2-carboxyphenyl)disulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SSc1ccccc1C(=O)O
InChIInChI=1S/C14H10O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKeyLBEMXJWGHIEXRA-UHFFFAOYSA-N
XLogP3.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

Benzoyl Peroxide
CID 7187
Thimerosal
CID 16684434
2-Mercaptobenzoic Acid
CID 5443
Salirasib
CID 5469318
2-Sulfamoylbenzoic acid
CID 69436
Mercuric benzoate
CID 11407
Cupric benzoate
CID 164650
Magnesium Benzoate
CID 62371
(o-Carboxyphenylthio)acetic acid
CID 8660
Calcium Benzoate
CID 62425
2-(Methylthio)benzoic acid
CID 19498
2-Sulfobenzoic acid
CID 12438

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid?
The IUPAC name of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid (CID 8409) is 2-[(2-carboxyphenyl)disulfanyl]benzoic acid.
What is the SMILES notation for 2-[(2-carboxyphenyl)disulfanyl]benzoic acid?
The canonical SMILES for 2-[(2-carboxyphenyl)disulfanyl]benzoic acid is O=C(O)c1ccccc1SSc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid?
The InChIKey is LBEMXJWGHIEXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid?
2-[(2-carboxyphenyl)disulfanyl]benzoic acid has a molecular weight of 306.36 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carboxyphenyl)disulfanyl]benzoic acid is sourced from PubChem (CID 8409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).