2-[(4-Chlorobenzyl)sulfonyl]cyclohexan-1-ol

C13H17ClO3S — CID 2725943

IUPAC2-[(4-chlorophenyl)methylsulfonyl]cyclohexan-1-ol
SMILESC1CCC(C(C1)O)S(=O)(=O)CC2=CC=C(C=C2)Cl
InChIInChI=1S/C13H17ClO3S/c14-11-7-5-10(6-8-11)9-18(16,17)13-4-2-1-3-12(13)15/h5-8,12-13,15H,1-4,9H2
InChIKeyVYXJJRMZUCWARE-UHFFFAOYSA-N
MW288.79 g/mol
LogP2.90
Rot. Bonds3

About 2-[(4-Chlorobenzyl)sulfonyl]cyclohexan-1-ol

2-[(4-Chlorobenzyl)sulfonyl]cyclohexan-1-ol (PubChem CID 2725943) has the molecular formula C13H17ClO3S and a molecular weight of 288.79 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfonyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[(4-Chlorobenzyl)sulfonyl]cyclohexan-1-ol
PubChem CID2725943
Molecular FormulaC13H17ClO3S
Molecular Weight288.79 g/mol
Exact Mass288.06
IUPAC Name2-[(4-chlorophenyl)methylsulfonyl]cyclohexan-1-ol
SMILESC1CCC(C(C1)O)S(=O)(=O)CC2=CC=C(C=C2)Cl
InChIInChI=1S/C13H17ClO3S/c14-11-7-5-10(6-8-11)9-18(16,17)13-4-2-1-3-12(13)15/h5-8,12-13,15H,1-4,9H2
InChIKeyVYXJJRMZUCWARE-UHFFFAOYSA-N
XLogP2.90
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity355

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.79
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-Chlorobenzyl)sulfonyl]cyclohexan-1-ol?
The IUPAC name of 2-[(4-Chlorobenzyl)sulfonyl]cyclohexan-1-ol (CID 2725943) is 2-[(4-chlorophenyl)methylsulfonyl]cyclohexan-1-ol.
What is the SMILES notation for 2-[(4-Chlorobenzyl)sulfonyl]cyclohexan-1-ol?
The canonical SMILES for 2-[(4-Chlorobenzyl)sulfonyl]cyclohexan-1-ol is C1CCC(C(C1)O)S(=O)(=O)CC2=CC=C(C=C2)Cl.
What is the InChIKey of 2-[(4-Chlorobenzyl)sulfonyl]cyclohexan-1-ol?
The InChIKey is VYXJJRMZUCWARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3S/c14-11-7-5-10(6-8-11)9-18(16,17)13-4-2-1-3-12(13)15/h5-8,12-13,15H,1-4,9H2.
What are the key properties of 2-[(4-Chlorobenzyl)sulfonyl]cyclohexan-1-ol?
2-[(4-Chlorobenzyl)sulfonyl]cyclohexan-1-ol has a molecular weight of 288.79 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-Chlorobenzyl)sulfonyl]cyclohexan-1-ol is sourced from PubChem (CID 2725943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).