2-(2-carboxyphenyl)sulfonylsulfanylbenzoic acid

C14H10O6S2 — CID 11121295

IUPAC2-(2-carboxyphenyl)sulfonylsulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SS(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H10O6S2/c15-13(16)9-5-1-3-7-11(9)21-22(19,20)12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKeyDNVICFZNDWXXSY-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.56
Rot. Bonds5

About 2-(2-carboxyphenyl)sulfonylsulfanylbenzoic acid

2-(2-carboxyphenyl)sulfonylsulfanylbenzoic acid (PubChem CID 11121295) has the molecular formula C14H10O6S2 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-(2-carboxyphenyl)sulfonylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-(2-carboxyphenyl)sulfonylsulfanylbenzoic acid
PubChem CID11121295
Molecular FormulaC14H10O6S2
Molecular Weight338.36 g/mol
Exact Mass337.99
IUPAC Name2-(2-carboxyphenyl)sulfonylsulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SS(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H10O6S2/c15-13(16)9-5-1-3-7-11(9)21-22(19,20)12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKeyDNVICFZNDWXXSY-UHFFFAOYSA-N
XLogP2.56
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

lithium;2-sulfobenzoic acid;chloride
CID 87872456
2-(2-carboxyphenyl)sulfanylpropanedioic acid
CID 2305183
2-(fluorosulfamoyl)benzoic acid
CID 87516154
2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid
CID 58554631
2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid
CID 23514240
benzoic acid;2-sulfobenzoic acid
CID 88764691
dilithium;hydride;phthalic acid
CID 173011412
2-benzylsulfonylbenzoic acid
CID 561426
2-[(Z)-2-carboxyethenyl]sulfanylbenzoic acid
CID 5388812
2-(2-tert-butylsulfonylethylsulfanyl)benzoic acid
CID 113242482
2-(benzenesulfonamidodisulfanyl)benzoic acid
CID 88800246
2-(2-fluoropropylsulfonyl)benzoic acid
CID 84705661

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyphenyl)sulfonylsulfanylbenzoic acid?
The IUPAC name of 2-(2-carboxyphenyl)sulfonylsulfanylbenzoic acid (CID 11121295) is 2-(2-carboxyphenyl)sulfonylsulfanylbenzoic acid.
What is the SMILES notation for 2-(2-carboxyphenyl)sulfonylsulfanylbenzoic acid?
The canonical SMILES for 2-(2-carboxyphenyl)sulfonylsulfanylbenzoic acid is O=C(O)c1ccccc1SS(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-carboxyphenyl)sulfonylsulfanylbenzoic acid?
The InChIKey is DNVICFZNDWXXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O6S2/c15-13(16)9-5-1-3-7-11(9)21-22(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)sulfonylsulfanylbenzoic acid?
2-(2-carboxyphenyl)sulfonylsulfanylbenzoic acid has a molecular weight of 338.36 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyphenyl)sulfonylsulfanylbenzoic acid is sourced from PubChem (CID 11121295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).