[4-(2,2-dimethylpropyl)cyclohexyl]methanesulfonic acid

C12H24O3S — CID 175188256

IUPAC[4-(2,2-dimethylpropyl)cyclohexyl]methanesulfonic acid
SMILESCC(C)(C)CC1CCC(CS(=O)(=O)O)CC1
InChIInChI=1S/C12H24O3S/c1-12(2,3)8-10-4-6-11(7-5-10)9-16(13,14)15/h10-11H,4-9H2,1-3H3,(H,13,14,15)
InChIKeyWMUFPQZBIVTLSI-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.12
Rot. Bonds3

About [4-(2,2-dimethylpropyl)cyclohexyl]methanesulfonic acid

[4-(2,2-dimethylpropyl)cyclohexyl]methanesulfonic acid (PubChem CID 175188256) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is [4-(2,2-dimethylpropyl)cyclohexyl]methanesulfonic acid.

Molecular Properties

Compound Name[4-(2,2-dimethylpropyl)cyclohexyl]methanesulfonic acid
PubChem CID175188256
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name[4-(2,2-dimethylpropyl)cyclohexyl]methanesulfonic acid
SMILESCC(C)(C)CC1CCC(CS(=O)(=O)O)CC1
InChIInChI=1S/C12H24O3S/c1-12(2,3)8-10-4-6-11(7-5-10)9-16(13,14)15/h10-11H,4-9H2,1-3H3,(H,13,14,15)
InChIKeyWMUFPQZBIVTLSI-UHFFFAOYSA-N
XLogP3.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylpropyl)cyclohexyl]methanesulfonic acid?
The IUPAC name of [4-(2,2-dimethylpropyl)cyclohexyl]methanesulfonic acid (CID 175188256) is [4-(2,2-dimethylpropyl)cyclohexyl]methanesulfonic acid.
What is the SMILES notation for [4-(2,2-dimethylpropyl)cyclohexyl]methanesulfonic acid?
The canonical SMILES for [4-(2,2-dimethylpropyl)cyclohexyl]methanesulfonic acid is CC(C)(C)CC1CCC(CS(=O)(=O)O)CC1.
What is the InChIKey of [4-(2,2-dimethylpropyl)cyclohexyl]methanesulfonic acid?
The InChIKey is WMUFPQZBIVTLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-12(2,3)8-10-4-6-11(7-5-10)9-16(13,14)15/h10-11H,4-9H2,1-3H3,(H,13,14,15).
What are the key properties of [4-(2,2-dimethylpropyl)cyclohexyl]methanesulfonic acid?
[4-(2,2-dimethylpropyl)cyclohexyl]methanesulfonic acid has a molecular weight of 248.39 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylpropyl)cyclohexyl]methanesulfonic acid is sourced from PubChem (CID 175188256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).