4-(4-methylcyclohexyl)butane-1-sulfonic acid

C11H22O3S — CID 58052902

IUPAC4-(4-methylcyclohexyl)butane-1-sulfonic acid
SMILESCC1CCC(CCCCS(=O)(=O)O)CC1
InChIInChI=1S/C11H22O3S/c1-10-5-7-11(8-6-10)4-2-3-9-15(12,13)14/h10-11H,2-9H2,1H3,(H,12,13,14)
InChIKeyFJIVJDRNSRNOJP-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.87
Rot. Bonds5

About 4-(4-methylcyclohexyl)butane-1-sulfonic acid

4-(4-methylcyclohexyl)butane-1-sulfonic acid (PubChem CID 58052902) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is 4-(4-methylcyclohexyl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(4-methylcyclohexyl)butane-1-sulfonic acid
PubChem CID58052902
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name4-(4-methylcyclohexyl)butane-1-sulfonic acid
SMILESCC1CCC(CCCCS(=O)(=O)O)CC1
InChIInChI=1S/C11H22O3S/c1-10-5-7-11(8-6-10)4-2-3-9-15(12,13)14/h10-11H,2-9H2,1H3,(H,12,13,14)
InChIKeyFJIVJDRNSRNOJP-UHFFFAOYSA-N
XLogP2.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-cyclohexyldecane-1-sulfonic acid
CID 150281509
4-(1-methylpyrrolidin-3-yl)butane-1-sulfonic acid
CID 87059945
4-(3,3,5-trimethylcyclohexyl)butane-1-sulfonic acid
CID 58052678
hydrogen sulfate;4-(1-methylpyrrolidin-1-ium-3-yl)butane-1-sulfonic acid
CID 140563285
4-[(2S)-2-methylcyclohexyl]butane-1-sulfonic acid
CID 58053016
N-methyl-5-(4-methylcyclohexyl)pentan-1-amine
CID 91473840
3-(4-methylpiperidin-1-yl)propane-1-sulfonic acid
CID 167111831
5-cyclopropylpentane-1-sulfonamide
CID 67223678
2-cyclooctylethyl-dimethyl-(4-sulfobutyl)azanium
CID 146383483
3-(4-methylcyclohexyl)propane-1-thiol
CID 139295204
1-(3-fluoropropyl)-4-methylcyclohexane
CID 166888842
1-(3-chloropropyl)-4-methylcyclohexane
CID 64775932

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylcyclohexyl)butane-1-sulfonic acid?
The IUPAC name of 4-(4-methylcyclohexyl)butane-1-sulfonic acid (CID 58052902) is 4-(4-methylcyclohexyl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(4-methylcyclohexyl)butane-1-sulfonic acid?
The canonical SMILES for 4-(4-methylcyclohexyl)butane-1-sulfonic acid is CC1CCC(CCCCS(=O)(=O)O)CC1.
What is the InChIKey of 4-(4-methylcyclohexyl)butane-1-sulfonic acid?
The InChIKey is FJIVJDRNSRNOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-10-5-7-11(8-6-10)4-2-3-9-15(12,13)14/h10-11H,2-9H2,1H3,(H,12,13,14).
What are the key properties of 4-(4-methylcyclohexyl)butane-1-sulfonic acid?
4-(4-methylcyclohexyl)butane-1-sulfonic acid has a molecular weight of 234.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylcyclohexyl)butane-1-sulfonic acid is sourced from PubChem (CID 58052902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).