4-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1-methylcyclohexan-1-ol

C14H18BrFO3S — CID 146397653

IUPAC4-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(CS(=O)(=O)c2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C14H18BrFO3S/c1-14(17)6-4-10(5-7-14)9-20(18,19)11-2-3-12(15)13(16)8-11/h2-3,8,10,17H,4-7,9H2,1H3
InChIKeyMWHSJHZEQPURAN-UHFFFAOYSA-N
MW365.26 g/mol
LogP3.30
Rot. Bonds3

About 4-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1-methylcyclohexan-1-ol

4-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1-methylcyclohexan-1-ol (PubChem CID 146397653) has the molecular formula C14H18BrFO3S and a molecular weight of 365.26 g/mol. Its IUPAC name is 4-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1-methylcyclohexan-1-ol
PubChem CID146397653
Molecular FormulaC14H18BrFO3S
Molecular Weight365.26 g/mol
Exact Mass364.01
IUPAC Name4-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(CS(=O)(=O)c2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C14H18BrFO3S/c1-14(17)6-4-10(5-7-14)9-20(18,19)11-2-3-12(15)13(16)8-11/h2-3,8,10,17H,4-7,9H2,1H3
InChIKeyMWHSJHZEQPURAN-UHFFFAOYSA-N
XLogP3.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1-methylcyclohexan-1-ol (CID 146397653) is 4-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1-methylcyclohexan-1-ol is CC1(O)CCC(CS(=O)(=O)c2ccc(Br)c(F)c2)CC1.
What is the InChIKey of 4-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1-methylcyclohexan-1-ol?
The InChIKey is MWHSJHZEQPURAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFO3S/c1-14(17)6-4-10(5-7-14)9-20(18,19)11-2-3-12(15)13(16)8-11/h2-3,8,10,17H,4-7,9H2,1H3.
What are the key properties of 4-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1-methylcyclohexan-1-ol?
4-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1-methylcyclohexan-1-ol has a molecular weight of 365.26 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 146397653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).