trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate

C21H22F2O4S — CID 58344248

IUPACtrans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@H]1CS(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C21H22F2O4S/c1-2-27-21(24)19-5-3-4-15(19)13-28(25,26)17-9-6-14(7-10-17)18-11-8-16(22)12-20(18)23/h6-12,15,19H,2-5,13H2,1H3/t15-,19-/m0/s1
InChIKeyCZDWQQQLZXQYPN-KXBFYZLASA-N
MW408.47 g/mol
LogP4.38
Rot. Bonds6

About trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate

trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate (PubChem CID 58344248) has the molecular formula C21H22F2O4S and a molecular weight of 408.47 g/mol. Its IUPAC name is trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
PubChem CID58344248
Molecular FormulaC21H22F2O4S
Molecular Weight408.47 g/mol
Exact Mass408.12
IUPAC Nametrans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@H]1CS(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C21H22F2O4S/c1-2-27-21(24)19-5-3-4-15(19)13-28(25,26)17-9-6-14(7-10-17)18-11-8-16(22)12-20(18)23/h6-12,15,19H,2-5,13H2,1H3/t15-,19-/m0/s1
InChIKeyCZDWQQQLZXQYPN-KXBFYZLASA-N
XLogP4.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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

MF-tricyclic
CID 127923
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
Sulindac sulfone methyl ester
CID 9952140
Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
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
3-(trifluoromethylselanyl)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 164627865
trans-Dihydrorofecoxib
CID 44323766
4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate
CID 70008446
Sulindac Methyl Ester
CID 5372384
4-(4-methylsulfonylphenyl)-3-phenyl-3H-furan-2-one
CID 69758595

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate (CID 58344248) is trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate is CCOC(=O)[C@H]1CCC[C@H]1CS(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1.
What is the InChIKey of trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate?
The InChIKey is CZDWQQQLZXQYPN-KXBFYZLASA-N. The full InChI is InChI=1S/C21H22F2O4S/c1-2-27-21(24)19-5-3-4-15(19)13-28(25,26)17-9-6-14(7-10-17)18-11-8-16(22)12-20(18)23/h6-12,15,19H,2-5,13H2,1H3/t15-,19-/m0/s1.
What are the key properties of trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate?
trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate has a molecular weight of 408.47 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 58344248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).