2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetic acid

C20H19ClF2O4S — CID 16681308

IUPAC2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H19ClF2O4S/c21-14-1-4-16(5-2-14)28(26,27)20(17-12-15(22)3-6-18(17)23)9-7-13(8-10-20)11-19(24)25/h1-6,12-13H,7-11H2,(H,24,25)
InChIKeyJCCTVKXXDWBDOU-UHFFFAOYSA-N
MW428.88 g/mol
LogP4.95
Rot. Bonds5

About 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetic acid

2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetic acid (PubChem CID 16681308) has the molecular formula C20H19ClF2O4S and a molecular weight of 428.88 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetic acid
PubChem CID16681308
Molecular FormulaC20H19ClF2O4S
Molecular Weight428.88 g/mol
Exact Mass428.07
IUPAC Name2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H19ClF2O4S/c21-14-1-4-16(5-2-14)28(26,27)20(17-12-15(22)3-6-18(17)23)9-7-13(8-10-20)11-19(24)25/h1-6,12-13H,7-11H2,(H,24,25)
InChIKeyJCCTVKXXDWBDOU-UHFFFAOYSA-N
XLogP4.95
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Mk-0752
CID 9803433
4-(4-Chlorophenylsulfonyl)-4-(2,5-difluorophenyl)cyclohexanone
CID 10430137
{4-[(4-Chlorobenzene)sulfonyl]-4-(2,5-difluorophenyl)cyclohexyl}methanol
CID 23590946
5-(4-Chloro-benzenesulfonyl)-5-(2,5-difluoro-phenyl)-2-oxo-cyclohexanecarboxylic acid methyl ester
CID 44400710
cis-Methyl 4-(3-(4-chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)butanoate
CID 16037832
(2R)-3-(4-chlorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 44390538
3-(4-Chloro-benzenesulfonyl)-3-(2,5-difluoro-phenyl)-2-methyl-propionic acid methyl ester
CID 44400842
cis-3-(3-(4-Chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)propan-1-ol
CID 44413654
trans-3-(3-(4-Chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)propan-1-ol
CID 44413669
cis-3-(3-(4-Chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)propanoic acid
CID 44413670
trans-3-(3-(4-Chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)propanoic acid
CID 44413689
trans-Methyl 4-(3-(4-chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)butanoate
CID 44413791

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetic acid (CID 16681308) is 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetic acid is O=C(O)CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetic acid?
The InChIKey is JCCTVKXXDWBDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2O4S/c21-14-1-4-16(5-2-14)28(26,27)20(17-12-15(22)3-6-18(17)23)9-7-13(8-10-20)11-19(24)25/h1-6,12-13H,7-11H2,(H,24,25).
What are the key properties of 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetic acid?
2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetic acid has a molecular weight of 428.88 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetic acid is sourced from PubChem (CID 16681308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).