trans-methyl (1R,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate

C20H20F2O4S — CID 58344279

IUPACtrans-methyl (1R,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)C1
InChIInChI=1S/C20H20F2O4S/c1-26-20(23)15-3-2-13(10-15)12-27(24,25)17-7-4-14(5-8-17)18-9-6-16(21)11-19(18)22/h4-9,11,13,15H,2-3,10,12H2,1H3/t13-,15-/m1/s1
InChIKeyFSFOTDISNVEIFR-UKRRQHHQSA-N
MW394.44 g/mol
LogP3.99
Rot. Bonds5

About trans-methyl (1R,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate

trans-methyl (1R,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate (PubChem CID 58344279) has the molecular formula C20H20F2O4S and a molecular weight of 394.44 g/mol. Its IUPAC name is trans-methyl (1R,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
PubChem CID58344279
Molecular FormulaC20H20F2O4S
Molecular Weight394.44 g/mol
Exact Mass394.11
IUPAC Nametrans-methyl (1R,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)C1
InChIInChI=1S/C20H20F2O4S/c1-26-20(23)15-3-2-13(10-15)12-27(24,25)17-7-4-14(5-8-17)18-9-6-16(21)11-19(18)22/h4-9,11,13,15H,2-3,10,12H2,1H3/t13-,15-/m1/s1
InChIKeyFSFOTDISNVEIFR-UKRRQHHQSA-N
XLogP3.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 9952140
Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
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CID 118209389
2-[6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methyl]-3H-inden-1-yl]acetate
CID 72199338
6-(4-Benzylphenyl)sulfonylhexanoic acid
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Sulindac Methyl Ester
CID 5372384
3-(3-Fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one
CID 9975893
methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate
CID 54577207
[(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate
CID 154713336
5,5-difluoro-5-(phenylsulfonyl)pentyl (1R,2R)-2-phenylcyclopropane-1-carboxylate
CID 163297795
Methyl 3-(difluoro(phenylsulfonyl)methyl)cyclopentane-1-carboxylate
CID 163297805
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate (CID 58344279) is trans-methyl (1R,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate is COC(=O)[C@@H]1CC[C@@H](CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)C1.
What is the InChIKey of trans-methyl (1R,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate?
The InChIKey is FSFOTDISNVEIFR-UKRRQHHQSA-N. The full InChI is InChI=1S/C20H20F2O4S/c1-26-20(23)15-3-2-13(10-15)12-27(24,25)17-7-4-14(5-8-17)18-9-6-16(21)11-19(18)22/h4-9,11,13,15H,2-3,10,12H2,1H3/t13-,15-/m1/s1.
What are the key properties of trans-methyl (1R,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate?
trans-methyl (1R,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate has a molecular weight of 394.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 58344279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).