3-[4-(4-methylphenyl)sulfonylcyclohexyl]propanoic acid

C16H22O4S — CID 67564661

IUPAC3-[4-(4-methylphenyl)sulfonylcyclohexyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)C2CCC(CCC(=O)O)CC2)cc1
InChIInChI=1S/C16H22O4S/c1-12-2-7-14(8-3-12)21(19,20)15-9-4-13(5-10-15)6-11-16(17)18/h2-3,7-8,13,15H,4-6,9-11H2,1H3,(H,17,18)
InChIKeyBPZMYXSWIZYOCM-UHFFFAOYSA-N
MW310.41 g/mol
LogP3.19
Rot. Bonds5

About 3-[4-(4-methylphenyl)sulfonylcyclohexyl]propanoic acid

3-[4-(4-methylphenyl)sulfonylcyclohexyl]propanoic acid (PubChem CID 67564661) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)sulfonylcyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)sulfonylcyclohexyl]propanoic acid
PubChem CID67564661
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name3-[4-(4-methylphenyl)sulfonylcyclohexyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)C2CCC(CCC(=O)O)CC2)cc1
InChIInChI=1S/C16H22O4S/c1-12-2-7-14(8-3-12)21(19,20)15-9-4-13(5-10-15)6-11-16(17)18/h2-3,7-8,13,15H,4-6,9-11H2,1H3,(H,17,18)
InChIKeyBPZMYXSWIZYOCM-UHFFFAOYSA-N
XLogP3.19
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)sulfonylcyclohexyl]propanoic acid?
The IUPAC name of 3-[4-(4-methylphenyl)sulfonylcyclohexyl]propanoic acid (CID 67564661) is 3-[4-(4-methylphenyl)sulfonylcyclohexyl]propanoic acid.
What is the SMILES notation for 3-[4-(4-methylphenyl)sulfonylcyclohexyl]propanoic acid?
The canonical SMILES for 3-[4-(4-methylphenyl)sulfonylcyclohexyl]propanoic acid is Cc1ccc(S(=O)(=O)C2CCC(CCC(=O)O)CC2)cc1.
What is the InChIKey of 3-[4-(4-methylphenyl)sulfonylcyclohexyl]propanoic acid?
The InChIKey is BPZMYXSWIZYOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-12-2-7-14(8-3-12)21(19,20)15-9-4-13(5-10-15)6-11-16(17)18/h2-3,7-8,13,15H,4-6,9-11H2,1H3,(H,17,18).
What are the key properties of 3-[4-(4-methylphenyl)sulfonylcyclohexyl]propanoic acid?
3-[4-(4-methylphenyl)sulfonylcyclohexyl]propanoic acid has a molecular weight of 310.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)sulfonylcyclohexyl]propanoic acid is sourced from PubChem (CID 67564661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).