methyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate

C21H22F2O4S — CID 58344217

IUPACmethyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C21H22F2O4S/c1-27-21(24)16-4-2-14(3-5-16)13-28(25,26)18-9-6-15(7-10-18)19-11-8-17(22)12-20(19)23/h6-12,14,16H,2-5,13H2,1H3
InChIKeyGYXIOXIYDSFIIK-UHFFFAOYSA-N
MW408.47 g/mol
LogP4.38
Rot. Bonds5

About methyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate

methyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate (PubChem CID 58344217) has the molecular formula C21H22F2O4S and a molecular weight of 408.47 g/mol. Its IUPAC name is methyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
PubChem CID58344217
Molecular FormulaC21H22F2O4S
Molecular Weight408.47 g/mol
Exact Mass408.12
IUPAC Namemethyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C21H22F2O4S/c1-27-21(24)16-4-2-14(3-5-16)13-28(25,26)18-9-6-15(7-10-18)19-11-8-17(22)12-20(19)23/h6-12,14,16H,2-5,13H2,1H3
InChIKeyGYXIOXIYDSFIIK-UHFFFAOYSA-N
XLogP4.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yl)propanoic acid
CID 11574877
cis-Methyl 4-(3-(4-chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)butanoate
CID 16037832
(2R)-3-(4-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 44390519
trans-Methyl 4-(3-(4-chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)butanoate
CID 44413791
Sulindac sulfone methyl ester
CID 9952140
4-(4-fluorophenylsulfonyl)-4-(4-(perfluoropropan-2-yl)phenyl)-N-(pyridin-3-yl)cyclohexanecarboxamide, Diastereomer 1
CID 118209389
2-[6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methyl]-3H-inden-1-yl]acetate
CID 72199338
Sulindac Methyl Ester
CID 5372384
3-(3-Fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one
CID 9975893
5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
CID 53716947
Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
Methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetate
CID 59350832

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate (CID 58344217) is methyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)CC1.
What is the InChIKey of methyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate?
The InChIKey is GYXIOXIYDSFIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O4S/c1-27-21(24)16-4-2-14(3-5-16)13-28(25,26)18-9-6-15(7-10-18)19-11-8-17(22)12-20(19)23/h6-12,14,16H,2-5,13H2,1H3.
What are the key properties of methyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate?
methyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate has a molecular weight of 408.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58344217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).