benzenesulfonic acid;prop-1-ene-1,2,3-tricarboxylic acid

C12H12O9S — CID 175326169

IUPACbenzenesulfonic acid;prop-1-ene-1,2,3-tricarboxylic acid
SMILESO=C(O)C=C(CC(=O)O)C(=O)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O6.C6H6O3S/c7-4(8)1-3(6(11)12)2-5(9)10;7-10(8,9)6-4-2-1-3-5-6/h1H,2H2,(H,7,8)(H,9,10)(H,11,12);1-5H,(H,7,8,9)
InChIKeyPKMYFNRRTGBLJW-UHFFFAOYSA-N
MW332.29 g/mol
LogP0.49
Rot. Bonds5

About benzenesulfonic acid;prop-1-ene-1,2,3-tricarboxylic acid

benzenesulfonic acid;prop-1-ene-1,2,3-tricarboxylic acid (PubChem CID 175326169) has the molecular formula C12H12O9S and a molecular weight of 332.29 g/mol. Its IUPAC name is benzenesulfonic acid;prop-1-ene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namebenzenesulfonic acid;prop-1-ene-1,2,3-tricarboxylic acid
PubChem CID175326169
Molecular FormulaC12H12O9S
Molecular Weight332.29 g/mol
Exact Mass332.02
IUPAC Namebenzenesulfonic acid;prop-1-ene-1,2,3-tricarboxylic acid
SMILESO=C(O)C=C(CC(=O)O)C(=O)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O6.C6H6O3S/c7-4(8)1-3(6(11)12)2-5(9)10;7-10(8,9)6-4-2-1-3-5-6/h1H,2H2,(H,7,8)(H,9,10)(H,11,12);1-5H,(H,7,8,9)
InChIKeyPKMYFNRRTGBLJW-UHFFFAOYSA-N
XLogP0.49
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;prop-1-ene-1,2,3-tricarboxylic acid?
The IUPAC name of benzenesulfonic acid;prop-1-ene-1,2,3-tricarboxylic acid (CID 175326169) is benzenesulfonic acid;prop-1-ene-1,2,3-tricarboxylic acid.
What is the SMILES notation for benzenesulfonic acid;prop-1-ene-1,2,3-tricarboxylic acid?
The canonical SMILES for benzenesulfonic acid;prop-1-ene-1,2,3-tricarboxylic acid is O=C(O)C=C(CC(=O)O)C(=O)O.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;prop-1-ene-1,2,3-tricarboxylic acid?
The InChIKey is PKMYFNRRTGBLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O6.C6H6O3S/c7-4(8)1-3(6(11)12)2-5(9)10;7-10(8,9)6-4-2-1-3-5-6/h1H,2H2,(H,7,8)(H,9,10)(H,11,12);1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;prop-1-ene-1,2,3-tricarboxylic acid?
benzenesulfonic acid;prop-1-ene-1,2,3-tricarboxylic acid has a molecular weight of 332.29 g/mol, XLogP of 0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;prop-1-ene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175326169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).