4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol

C14H22O4S — CID 71392567

IUPAC4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol
SMILESCC(C)=CCCCO.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C7H14O/c1-6-2-4-7(5-3-6)11(8,9)10;1-7(2)5-3-4-6-8/h2-5H,1H3,(H,8,9,10);5,8H,3-4,6H2,1-2H3
InChIKeyFDGXUWAPORVLFC-UHFFFAOYSA-N
MW286.39 g/mol
LogP2.97
Rot. Bonds4

About 4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol

4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol (PubChem CID 71392567) has the molecular formula C14H22O4S and a molecular weight of 286.39 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol
PubChem CID71392567
Molecular FormulaC14H22O4S
Molecular Weight286.39 g/mol
Exact Mass286.12
IUPAC Name4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol
SMILESCC(C)=CCCCO.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C7H14O/c1-6-2-4-7(5-3-6)11(8,9)10;1-7(2)5-3-4-6-8/h2-5H,1H3,(H,8,9,10);5,8H,3-4,6H2,1-2H3
InChIKeyFDGXUWAPORVLFC-UHFFFAOYSA-N
XLogP2.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol?
The IUPAC name of 4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol (CID 71392567) is 4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol.
What is the SMILES notation for 4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol?
The canonical SMILES for 4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol is CC(C)=CCCCO.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol?
The InChIKey is FDGXUWAPORVLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C7H14O/c1-6-2-4-7(5-3-6)11(8,9)10;1-7(2)5-3-4-6-8/h2-5H,1H3,(H,8,9,10);5,8H,3-4,6H2,1-2H3.
What are the key properties of 4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol?
4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol has a molecular weight of 286.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol is sourced from PubChem (CID 71392567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).