3-(4-methylcyclohexyl)sulfonylpropanoic acid

C10H18O4S — CID 10752174

IUPAC3-(4-methylcyclohexyl)sulfonylpropanoic acid
SMILESCC1CCC(S(=O)(=O)CCC(=O)O)CC1
InChIInChI=1S/C10H18O4S/c1-8-2-4-9(5-3-8)15(13,14)7-6-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyHGLSHLYRRSLAPO-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.45
Rot. Bonds4

About 3-(4-methylcyclohexyl)sulfonylpropanoic acid

3-(4-methylcyclohexyl)sulfonylpropanoic acid (PubChem CID 10752174) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-(4-methylcyclohexyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-(4-methylcyclohexyl)sulfonylpropanoic acid
PubChem CID10752174
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name3-(4-methylcyclohexyl)sulfonylpropanoic acid
SMILESCC1CCC(S(=O)(=O)CCC(=O)O)CC1
InChIInChI=1S/C10H18O4S/c1-8-2-4-9(5-3-8)15(13,14)7-6-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyHGLSHLYRRSLAPO-UHFFFAOYSA-N
XLogP1.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylcyclohexyl)sulfonylpropanoic acid?
The IUPAC name of 3-(4-methylcyclohexyl)sulfonylpropanoic acid (CID 10752174) is 3-(4-methylcyclohexyl)sulfonylpropanoic acid.
What is the SMILES notation for 3-(4-methylcyclohexyl)sulfonylpropanoic acid?
The canonical SMILES for 3-(4-methylcyclohexyl)sulfonylpropanoic acid is CC1CCC(S(=O)(=O)CCC(=O)O)CC1.
What is the InChIKey of 3-(4-methylcyclohexyl)sulfonylpropanoic acid?
The InChIKey is HGLSHLYRRSLAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-8-2-4-9(5-3-8)15(13,14)7-6-10(11)12/h8-9H,2-7H2,1H3,(H,11,12).
What are the key properties of 3-(4-methylcyclohexyl)sulfonylpropanoic acid?
3-(4-methylcyclohexyl)sulfonylpropanoic acid has a molecular weight of 234.32 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylcyclohexyl)sulfonylpropanoic acid is sourced from PubChem (CID 10752174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).