[4-(2,4-difluorophenyl)cyclohexyl] methanesulfinate

C13H16F2O2S — CID 123944942

IUPAC[4-(2,4-difluorophenyl)cyclohexyl] methanesulfinate
SMILESCS(=O)OC1CCC(c2ccc(F)cc2F)CC1
InChIInChI=1S/C13H16F2O2S/c1-18(16)17-11-5-2-9(3-6-11)12-7-4-10(14)8-13(12)15/h4,7-9,11H,2-3,5-6H2,1H3
InChIKeyIUPKIQJBHMVLSU-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.30
Rot. Bonds3

About [4-(2,4-difluorophenyl)cyclohexyl] methanesulfinate

[4-(2,4-difluorophenyl)cyclohexyl] methanesulfinate (PubChem CID 123944942) has the molecular formula C13H16F2O2S and a molecular weight of 274.33 g/mol. Its IUPAC name is [4-(2,4-difluorophenyl)cyclohexyl] methanesulfinate.

Molecular Properties

Compound Name[4-(2,4-difluorophenyl)cyclohexyl] methanesulfinate
PubChem CID123944942
Molecular FormulaC13H16F2O2S
Molecular Weight274.33 g/mol
Exact Mass274.08
IUPAC Name[4-(2,4-difluorophenyl)cyclohexyl] methanesulfinate
SMILESCS(=O)OC1CCC(c2ccc(F)cc2F)CC1
InChIInChI=1S/C13H16F2O2S/c1-18(16)17-11-5-2-9(3-6-11)12-7-4-10(14)8-13(12)15/h4,7-9,11H,2-3,5-6H2,1H3
InChIKeyIUPKIQJBHMVLSU-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorophenyl)cyclohexyl] methanesulfinate?
The IUPAC name of [4-(2,4-difluorophenyl)cyclohexyl] methanesulfinate (CID 123944942) is [4-(2,4-difluorophenyl)cyclohexyl] methanesulfinate.
What is the SMILES notation for [4-(2,4-difluorophenyl)cyclohexyl] methanesulfinate?
The canonical SMILES for [4-(2,4-difluorophenyl)cyclohexyl] methanesulfinate is CS(=O)OC1CCC(c2ccc(F)cc2F)CC1.
What is the InChIKey of [4-(2,4-difluorophenyl)cyclohexyl] methanesulfinate?
The InChIKey is IUPKIQJBHMVLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2S/c1-18(16)17-11-5-2-9(3-6-11)12-7-4-10(14)8-13(12)15/h4,7-9,11H,2-3,5-6H2,1H3.
What are the key properties of [4-(2,4-difluorophenyl)cyclohexyl] methanesulfinate?
[4-(2,4-difluorophenyl)cyclohexyl] methanesulfinate has a molecular weight of 274.33 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-difluorophenyl)cyclohexyl] methanesulfinate is sourced from PubChem (CID 123944942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).