4-methylcyclohex-3-ene-1-sulfonic acid

C7H12O3S — CID 123535712

IUPAC4-methylcyclohex-3-ene-1-sulfonic acid
SMILESCC1=CCC(S(=O)(=O)O)CC1
InChIInChI=1S/C7H12O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2,7H,3-5H2,1H3,(H,8,9,10)
InChIKeyDUQYHGOMDUAILZ-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.37
Rot. Bonds1

About 4-methylcyclohex-3-ene-1-sulfonic acid

4-methylcyclohex-3-ene-1-sulfonic acid (PubChem CID 123535712) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 4-methylcyclohex-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name4-methylcyclohex-3-ene-1-sulfonic acid
PubChem CID123535712
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name4-methylcyclohex-3-ene-1-sulfonic acid
SMILESCC1=CCC(S(=O)(=O)O)CC1
InChIInChI=1S/C7H12O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2,7H,3-5H2,1H3,(H,8,9,10)
InChIKeyDUQYHGOMDUAILZ-UHFFFAOYSA-N
XLogP1.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylcyclohex-3-ene-1-sulfonic acid?
The IUPAC name of 4-methylcyclohex-3-ene-1-sulfonic acid (CID 123535712) is 4-methylcyclohex-3-ene-1-sulfonic acid.
What is the SMILES notation for 4-methylcyclohex-3-ene-1-sulfonic acid?
The canonical SMILES for 4-methylcyclohex-3-ene-1-sulfonic acid is CC1=CCC(S(=O)(=O)O)CC1.
What is the InChIKey of 4-methylcyclohex-3-ene-1-sulfonic acid?
The InChIKey is DUQYHGOMDUAILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2,7H,3-5H2,1H3,(H,8,9,10).
What are the key properties of 4-methylcyclohex-3-ene-1-sulfonic acid?
4-methylcyclohex-3-ene-1-sulfonic acid has a molecular weight of 176.24 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylcyclohex-3-ene-1-sulfonic acid is sourced from PubChem (CID 123535712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).