4-[(4-bromophenyl)sulfonylmethyl]cyclohexan-1-ol

C13H17BrO3S — CID 58344253

IUPAC4-[(4-bromophenyl)sulfonylmethyl]cyclohexan-1-ol
SMILESO=S(=O)(CC1CCC(O)CC1)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrO3S/c14-11-3-7-13(8-4-11)18(16,17)9-10-1-5-12(15)6-2-10/h3-4,7-8,10,12,15H,1-2,5-6,9H2
InChIKeyVMNNYPZYCHETAJ-UHFFFAOYSA-N
MW333.25 g/mol
LogP2.77
Rot. Bonds3

About 4-[(4-bromophenyl)sulfonylmethyl]cyclohexan-1-ol

4-[(4-bromophenyl)sulfonylmethyl]cyclohexan-1-ol (PubChem CID 58344253) has the molecular formula C13H17BrO3S and a molecular weight of 333.25 g/mol. Its IUPAC name is 4-[(4-bromophenyl)sulfonylmethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(4-bromophenyl)sulfonylmethyl]cyclohexan-1-ol
PubChem CID58344253
Molecular FormulaC13H17BrO3S
Molecular Weight333.25 g/mol
Exact Mass332.01
IUPAC Name4-[(4-bromophenyl)sulfonylmethyl]cyclohexan-1-ol
SMILESO=S(=O)(CC1CCC(O)CC1)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrO3S/c14-11-3-7-13(8-4-11)18(16,17)9-10-1-5-12(15)6-2-10/h3-4,7-8,10,12,15H,1-2,5-6,9H2
InChIKeyVMNNYPZYCHETAJ-UHFFFAOYSA-N
XLogP2.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)sulfonylmethyl]cyclohexan-1-ol?
The IUPAC name of 4-[(4-bromophenyl)sulfonylmethyl]cyclohexan-1-ol (CID 58344253) is 4-[(4-bromophenyl)sulfonylmethyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[(4-bromophenyl)sulfonylmethyl]cyclohexan-1-ol?
The canonical SMILES for 4-[(4-bromophenyl)sulfonylmethyl]cyclohexan-1-ol is O=S(=O)(CC1CCC(O)CC1)c1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenyl)sulfonylmethyl]cyclohexan-1-ol?
The InChIKey is VMNNYPZYCHETAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3S/c14-11-3-7-13(8-4-11)18(16,17)9-10-1-5-12(15)6-2-10/h3-4,7-8,10,12,15H,1-2,5-6,9H2.
What are the key properties of 4-[(4-bromophenyl)sulfonylmethyl]cyclohexan-1-ol?
4-[(4-bromophenyl)sulfonylmethyl]cyclohexan-1-ol has a molecular weight of 333.25 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)sulfonylmethyl]cyclohexan-1-ol is sourced from PubChem (CID 58344253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).