4-(4-methylcyclohexyl)sulfonylcyclohexane-1-carboxylic acid

C14H24O4S — CID 131877741

IUPAC4-(4-methylcyclohexyl)sulfonylcyclohexane-1-carboxylic acid
SMILESCC1CCC(S(=O)(=O)C2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C14H24O4S/c1-10-2-6-12(7-3-10)19(17,18)13-8-4-11(5-9-13)14(15)16/h10-13H,2-9H2,1H3,(H,15,16)
InChIKeyHSDKXZBFRPRJIS-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.62
Rot. Bonds3

About 4-(4-methylcyclohexyl)sulfonylcyclohexane-1-carboxylic acid

4-(4-methylcyclohexyl)sulfonylcyclohexane-1-carboxylic acid (PubChem CID 131877741) has the molecular formula C14H24O4S and a molecular weight of 288.41 g/mol. Its IUPAC name is 4-(4-methylcyclohexyl)sulfonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylcyclohexyl)sulfonylcyclohexane-1-carboxylic acid
PubChem CID131877741
Molecular FormulaC14H24O4S
Molecular Weight288.41 g/mol
Exact Mass288.14
IUPAC Name4-(4-methylcyclohexyl)sulfonylcyclohexane-1-carboxylic acid
SMILESCC1CCC(S(=O)(=O)C2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C14H24O4S/c1-10-2-6-12(7-3-10)19(17,18)13-8-4-11(5-9-13)14(15)16/h10-13H,2-9H2,1H3,(H,15,16)
InChIKeyHSDKXZBFRPRJIS-UHFFFAOYSA-N
XLogP2.62
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylcyclohexyl)sulfonylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4-methylcyclohexyl)sulfonylcyclohexane-1-carboxylic acid (CID 131877741) is 4-(4-methylcyclohexyl)sulfonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4-methylcyclohexyl)sulfonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4-methylcyclohexyl)sulfonylcyclohexane-1-carboxylic acid is CC1CCC(S(=O)(=O)C2CCC(C(=O)O)CC2)CC1.
What is the InChIKey of 4-(4-methylcyclohexyl)sulfonylcyclohexane-1-carboxylic acid?
The InChIKey is HSDKXZBFRPRJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4S/c1-10-2-6-12(7-3-10)19(17,18)13-8-4-11(5-9-13)14(15)16/h10-13H,2-9H2,1H3,(H,15,16).
What are the key properties of 4-(4-methylcyclohexyl)sulfonylcyclohexane-1-carboxylic acid?
4-(4-methylcyclohexyl)sulfonylcyclohexane-1-carboxylic acid has a molecular weight of 288.41 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylcyclohexyl)sulfonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 131877741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).