2-(3-sulfophenyl)propanedioic acid

C9H8O7S — CID 19802951

IUPAC2-(3-sulfophenyl)propanedioic acid
SMILESO=C(O)C(C(=O)O)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C9H8O7S/c10-8(11)7(9(12)13)5-2-1-3-6(4-5)17(14,15)16/h1-4,7H,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyCBAAOGLJUWQRNR-UHFFFAOYSA-N
MW260.22 g/mol
LogP0.19
Rot. Bonds4

About 2-(3-sulfophenyl)propanedioic acid

2-(3-sulfophenyl)propanedioic acid (PubChem CID 19802951) has the molecular formula C9H8O7S and a molecular weight of 260.22 g/mol. Its IUPAC name is 2-(3-sulfophenyl)propanedioic acid.

Molecular Properties

Compound Name2-(3-sulfophenyl)propanedioic acid
PubChem CID19802951
Molecular FormulaC9H8O7S
Molecular Weight260.22 g/mol
Exact Mass260.00
IUPAC Name2-(3-sulfophenyl)propanedioic acid
SMILESO=C(O)C(C(=O)O)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C9H8O7S/c10-8(11)7(9(12)13)5-2-1-3-6(4-5)17(14,15)16/h1-4,7H,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyCBAAOGLJUWQRNR-UHFFFAOYSA-N
XLogP0.19
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(dicarboxymethyl)phenyl]propanedioic acid
CID 90984289
CID 87378552
CID 87378552
sodium;hydride;3-sulfobenzoic acid
CID 172995778
potassium;hydride;3-sulfobenzoic acid
CID 172995739
3-dodecan-5-ylbenzenesulfonic acid
CID 57286794
2-phenylpropanedioic acid;dihydrochloride
CID 68766431
benzenesulfonic acid
CID 87196622
2-(3-chlorosulfonylphenyl)propanoic acid
CID 87185404
calcium;hydride;2-phenylpropanedioic acid
CID 174516330
2,3-dihydroxy-3-(3-sulfamoylphenyl)propanoic acid
CID 170824386
diphenyl-sulfo-(3-sulfophenyl)phosphanium
CID 19877665
2-(3-chlorophenyl)-3-oxobutanoic acid
CID 118537968

Frequently Asked Questions

What is the IUPAC name of 2-(3-sulfophenyl)propanedioic acid?
The IUPAC name of 2-(3-sulfophenyl)propanedioic acid (CID 19802951) is 2-(3-sulfophenyl)propanedioic acid.
What is the SMILES notation for 2-(3-sulfophenyl)propanedioic acid?
The canonical SMILES for 2-(3-sulfophenyl)propanedioic acid is O=C(O)C(C(=O)O)c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 2-(3-sulfophenyl)propanedioic acid?
The InChIKey is CBAAOGLJUWQRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O7S/c10-8(11)7(9(12)13)5-2-1-3-6(4-5)17(14,15)16/h1-4,7H,(H,10,11)(H,12,13)(H,14,15,16).
What are the key properties of 2-(3-sulfophenyl)propanedioic acid?
2-(3-sulfophenyl)propanedioic acid has a molecular weight of 260.22 g/mol, XLogP of 0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfophenyl)propanedioic acid is sourced from PubChem (CID 19802951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).