2-[2-(2,4-difluorophenoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone

C24H28F2O4S — CID 58143782

IUPAC2-[2-(2,4-difluorophenoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccccc2Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C24H28F2O4S/c1-16(2)31(28,29)15-17-7-9-18(10-8-17)22(27)13-19-5-3-4-6-23(19)30-24-12-11-20(25)14-21(24)26/h3-6,11-12,14,16-18H,7-10,13,15H2,1-2H3
InChIKeySGCISWZTGXHJLK-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.50
Rot. Bonds8

About 2-[2-(2,4-difluorophenoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone

2-[2-(2,4-difluorophenoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (PubChem CID 58143782) has the molecular formula C24H28F2O4S and a molecular weight of 450.55 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
PubChem CID58143782
Molecular FormulaC24H28F2O4S
Molecular Weight450.55 g/mol
Exact Mass450.17
IUPAC Name2-[2-(2,4-difluorophenoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccccc2Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C24H28F2O4S/c1-16(2)31(28,29)15-17-7-9-18(10-8-17)22(27)13-19-5-3-4-6-23(19)30-24-12-11-20(25)14-21(24)26/h3-6,11-12,14,16-18H,7-10,13,15H2,1-2H3
InChIKeySGCISWZTGXHJLK-UHFFFAOYSA-N
XLogP5.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The IUPAC name of 2-[2-(2,4-difluorophenoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (CID 58143782) is 2-[2-(2,4-difluorophenoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.
What is the SMILES notation for 2-[2-(2,4-difluorophenoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The canonical SMILES for 2-[2-(2,4-difluorophenoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is CC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccccc2Oc2ccc(F)cc2F)CC1.
What is the InChIKey of 2-[2-(2,4-difluorophenoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The InChIKey is SGCISWZTGXHJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2O4S/c1-16(2)31(28,29)15-17-7-9-18(10-8-17)22(27)13-19-5-3-4-6-23(19)30-24-12-11-20(25)14-21(24)26/h3-6,11-12,14,16-18H,7-10,13,15H2,1-2H3.
What are the key properties of 2-[2-(2,4-difluorophenoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
2-[2-(2,4-difluorophenoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone has a molecular weight of 450.55 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is sourced from PubChem (CID 58143782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).