benzenesulfonic acid;butanedioic acid;propanedioic acid

C13H16O11S — CID 130302786

IUPACbenzenesulfonic acid;butanedioic acid;propanedioic acid
SMILESO=C(O)CC(=O)O.O=C(O)CCC(=O)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C4H6O4.C3H4O4/c7-10(8,9)6-4-2-1-3-5-6;5-3(6)1-2-4(7)8;4-2(5)1-3(6)7/h1-5H,(H,7,8,9);1-2H2,(H,5,6)(H,7,8);1H2,(H,4,5)(H,6,7)
InChIKeyYHZVQKHETDOXPM-UHFFFAOYSA-N
MW380.33 g/mol
LogP0.41
Rot. Bonds6

About benzenesulfonic acid;butanedioic acid;propanedioic acid

benzenesulfonic acid;butanedioic acid;propanedioic acid (PubChem CID 130302786) has the molecular formula C13H16O11S and a molecular weight of 380.33 g/mol. Its IUPAC name is benzenesulfonic acid;butanedioic acid;propanedioic acid.

Molecular Properties

Compound Namebenzenesulfonic acid;butanedioic acid;propanedioic acid
PubChem CID130302786
Molecular FormulaC13H16O11S
Molecular Weight380.33 g/mol
Exact Mass380.04
IUPAC Namebenzenesulfonic acid;butanedioic acid;propanedioic acid
SMILESO=C(O)CC(=O)O.O=C(O)CCC(=O)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C4H6O4.C3H4O4/c7-10(8,9)6-4-2-1-3-5-6;5-3(6)1-2-4(7)8;4-2(5)1-3(6)7/h1-5H,(H,7,8,9);1-2H2,(H,5,6)(H,7,8);1H2,(H,4,5)(H,6,7)
InChIKeyYHZVQKHETDOXPM-UHFFFAOYSA-N
XLogP0.41
TPSA203.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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CID 87196622
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CID 6713682
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CID 175365915
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CID 87184776
acetic acid;benzenesulfonic acid;methanesulfonic acid
CID 23154555
benzenesulfonic acid;prop-1-ene-1,2,3-tricarboxylic acid
CID 175326169
tricalcium;benzenesulfonic acid;hydride
CID 173198982
benzenesulfonic acid;mercury(1+);hydrate
CID 21150893
benzenesulfonic acid;phthalic acid
CID 175224750
benzenesulfonic acid;N-methylacetamide
CID 174615410
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CID 173443051

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;butanedioic acid;propanedioic acid?
The IUPAC name of benzenesulfonic acid;butanedioic acid;propanedioic acid (CID 130302786) is benzenesulfonic acid;butanedioic acid;propanedioic acid.
What is the SMILES notation for benzenesulfonic acid;butanedioic acid;propanedioic acid?
The canonical SMILES for benzenesulfonic acid;butanedioic acid;propanedioic acid is O=C(O)CC(=O)O.O=C(O)CCC(=O)O.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;butanedioic acid;propanedioic acid?
The InChIKey is YHZVQKHETDOXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S.C4H6O4.C3H4O4/c7-10(8,9)6-4-2-1-3-5-6;5-3(6)1-2-4(7)8;4-2(5)1-3(6)7/h1-5H,(H,7,8,9);1-2H2,(H,5,6)(H,7,8);1H2,(H,4,5)(H,6,7).
What are the key properties of benzenesulfonic acid;butanedioic acid;propanedioic acid?
benzenesulfonic acid;butanedioic acid;propanedioic acid has a molecular weight of 380.33 g/mol, XLogP of 0.41, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;butanedioic acid;propanedioic acid is sourced from PubChem (CID 130302786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).