2-(2-carboxyphenyl)sulfanylpropanedioic acid

C10H8O6S — CID 2305183

IUPAC2-(2-carboxyphenyl)sulfanylpropanedioic acid
SMILESO=C(O)c1ccccc1SC(C(=O)O)C(=O)O
InChIInChI=1S/C10H8O6S/c11-8(12)5-3-1-2-4-6(5)17-7(9(13)14)10(15)16/h1-4,7H,(H,11,12)(H,13,14)(H,15,16)
InChIKeyWAWYWSXOJZFISG-UHFFFAOYSA-N
MW256.24 g/mol
LogP1.01
Rot. Bonds5

About 2-(2-carboxyphenyl)sulfanylpropanedioic acid

2-(2-carboxyphenyl)sulfanylpropanedioic acid (PubChem CID 2305183) has the molecular formula C10H8O6S and a molecular weight of 256.24 g/mol. Its IUPAC name is 2-(2-carboxyphenyl)sulfanylpropanedioic acid.

Molecular Properties

Compound Name2-(2-carboxyphenyl)sulfanylpropanedioic acid
PubChem CID2305183
Molecular FormulaC10H8O6S
Molecular Weight256.24 g/mol
Exact Mass256.00
IUPAC Name2-(2-carboxyphenyl)sulfanylpropanedioic acid
SMILESO=C(O)c1ccccc1SC(C(=O)O)C(=O)O
InChIInChI=1S/C10H8O6S/c11-8(12)5-3-1-2-4-6(5)17-7(9(13)14)10(15)16/h1-4,7H,(H,11,12)(H,13,14)(H,15,16)
InChIKeyWAWYWSXOJZFISG-UHFFFAOYSA-N
XLogP1.01
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(1-carboxybutylsulfanyl)benzoic acid
CID 71364453
2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid
CID 12716629
2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid
CID 23514240
2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 43089209
2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid
CID 58554631
2-(2-carboxyphenyl)sulfonylsulfanylbenzoic acid
CID 11121295
2-(trichloromethylsulfanyl)benzoic acid
CID 141187779
sodium;hydride;phthalic acid;hydrate
CID 173204002
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane
CID 175488218

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyphenyl)sulfanylpropanedioic acid?
The IUPAC name of 2-(2-carboxyphenyl)sulfanylpropanedioic acid (CID 2305183) is 2-(2-carboxyphenyl)sulfanylpropanedioic acid.
What is the SMILES notation for 2-(2-carboxyphenyl)sulfanylpropanedioic acid?
The canonical SMILES for 2-(2-carboxyphenyl)sulfanylpropanedioic acid is O=C(O)c1ccccc1SC(C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-carboxyphenyl)sulfanylpropanedioic acid?
The InChIKey is WAWYWSXOJZFISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O6S/c11-8(12)5-3-1-2-4-6(5)17-7(9(13)14)10(15)16/h1-4,7H,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-(2-carboxyphenyl)sulfanylpropanedioic acid?
2-(2-carboxyphenyl)sulfanylpropanedioic acid has a molecular weight of 256.24 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyphenyl)sulfanylpropanedioic acid is sourced from PubChem (CID 2305183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).