4-[(2S)-2-methylcyclohexyl]butane-1-sulfonic acid

C11H22O3S — CID 58053016

IUPAC4-[(2S)-2-methylcyclohexyl]butane-1-sulfonic acid
SMILESC[C@H]1CCCCC1CCCCS(=O)(=O)O
InChIInChI=1S/C11H22O3S/c1-10-6-2-3-7-11(10)8-4-5-9-15(12,13)14/h10-11H,2-9H2,1H3,(H,12,13,14)/t10-,11?/m0/s1
InChIKeyJDJDSARZQJRDQZ-VUWPPUDQSA-N
MW234.36 g/mol
LogP2.87
Rot. Bonds5

About 4-[(2S)-2-methylcyclohexyl]butane-1-sulfonic acid

4-[(2S)-2-methylcyclohexyl]butane-1-sulfonic acid (PubChem CID 58053016) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is 4-[(2S)-2-methylcyclohexyl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[(2S)-2-methylcyclohexyl]butane-1-sulfonic acid
PubChem CID58053016
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name4-[(2S)-2-methylcyclohexyl]butane-1-sulfonic acid
SMILESC[C@H]1CCCCC1CCCCS(=O)(=O)O
InChIInChI=1S/C11H22O3S/c1-10-6-2-3-7-11(10)8-4-5-9-15(12,13)14/h10-11H,2-9H2,1H3,(H,12,13,14)/t10-,11?/m0/s1
InChIKeyJDJDSARZQJRDQZ-VUWPPUDQSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-methylcyclohexyl]butane-1-sulfonic acid?
The IUPAC name of 4-[(2S)-2-methylcyclohexyl]butane-1-sulfonic acid (CID 58053016) is 4-[(2S)-2-methylcyclohexyl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[(2S)-2-methylcyclohexyl]butane-1-sulfonic acid?
The canonical SMILES for 4-[(2S)-2-methylcyclohexyl]butane-1-sulfonic acid is C[C@H]1CCCCC1CCCCS(=O)(=O)O.
What is the InChIKey of 4-[(2S)-2-methylcyclohexyl]butane-1-sulfonic acid?
The InChIKey is JDJDSARZQJRDQZ-VUWPPUDQSA-N. The full InChI is InChI=1S/C11H22O3S/c1-10-6-2-3-7-11(10)8-4-5-9-15(12,13)14/h10-11H,2-9H2,1H3,(H,12,13,14)/t10-,11?/m0/s1.
What are the key properties of 4-[(2S)-2-methylcyclohexyl]butane-1-sulfonic acid?
4-[(2S)-2-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-[(2S)-2-methylcyclohexyl]butane-1-sulfonic acid is sourced from PubChem (CID 58053016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).