benzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid

C18H20O7S — CID 71347119

IUPACbenzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(O)c1ccccc1.OCC#CCO
InChIInChI=1S/C7H8O3S.C7H6O2.C4H6O2/c1-6-2-4-7(5-3-6)11(8,9)10;8-7(9)6-4-2-1-3-5-6;5-3-1-2-4-6/h2-5H,1H3,(H,8,9,10);1-5H,(H,8,9);5-6H,3-4H2
InChIKeyKIRIBHPAEPRMOF-UHFFFAOYSA-N
MW380.42 g/mol
LogP1.60
Rot. Bonds2

About benzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid

benzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid (PubChem CID 71347119) has the molecular formula C18H20O7S and a molecular weight of 380.42 g/mol. Its IUPAC name is benzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebenzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid
PubChem CID71347119
Molecular FormulaC18H20O7S
Molecular Weight380.42 g/mol
Exact Mass380.09
IUPAC Namebenzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(O)c1ccccc1.OCC#CCO
InChIInChI=1S/C7H8O3S.C7H6O2.C4H6O2/c1-6-2-4-7(5-3-6)11(8,9)10;8-7(9)6-4-2-1-3-5-6;5-3-1-2-4-6/h2-5H,1H3,(H,8,9,10);1-5H,(H,8,9);5-6H,3-4H2
InChIKeyKIRIBHPAEPRMOF-UHFFFAOYSA-N
XLogP1.60
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid?
The IUPAC name of benzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid (CID 71347119) is benzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid.
What is the SMILES notation for benzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid?
The canonical SMILES for benzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C(O)c1ccccc1.OCC#CCO.
What is the InChIKey of benzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid?
The InChIKey is KIRIBHPAEPRMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C7H6O2.C4H6O2/c1-6-2-4-7(5-3-6)11(8,9)10;8-7(9)6-4-2-1-3-5-6;5-3-1-2-4-6/h2-5H,1H3,(H,8,9,10);1-5H,(H,8,9);5-6H,3-4H2.
What are the key properties of benzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid?
benzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid has a molecular weight of 380.42 g/mol, XLogP of 1.60, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 71347119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).