1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

C21H18F8O2S — CID 144882080

IUPAC1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
SMILESC[C@@H]1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H18F8O2S/c1-13-10-11-18(12-13,32(30,31)17-8-6-16(22)7-9-17)14-2-4-15(5-3-14)19(23,20(24,25)26)21(27,28)29/h2-9,13H,10-12H2,1H3/t13-,18+/m1/s1
InChIKeyLISLMHXEPFCSSY-ACJLOTCBSA-N
MW486.42 g/mol
LogP6.60
Rot. Bonds4

About 1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene (PubChem CID 144882080) has the molecular formula C21H18F8O2S and a molecular weight of 486.42 g/mol. Its IUPAC name is 1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene.

Molecular Properties

Compound Name1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
PubChem CID144882080
Molecular FormulaC21H18F8O2S
Molecular Weight486.42 g/mol
Exact Mass486.09
IUPAC Name1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
SMILESC[C@@H]1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H18F8O2S/c1-13-10-11-18(12-13,32(30,31)17-8-6-16(22)7-9-17)14-2-4-15(5-3-14)19(23,20(24,25)26)21(27,28)29/h2-9,13H,10-12H2,1H3/t13-,18+/m1/s1
InChIKeyLISLMHXEPFCSSY-ACJLOTCBSA-N
XLogP6.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutan-1-amine;hydrochloride
CID 122669304
4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-methylcyclohexan-1-amine
CID 118209359
1-[4-[(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclopentanecarbonyl]piperazin-1-yl]ethanone
CID 118220925
N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]pyridine-3-carboxamide
CID 123896223
1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 123424842
N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyrimidine-5-carboxamide
CID 118218913
N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyridine-3-sulfonamide
CID 118218925
4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide
CID 118218929
1-(2-cyanoacetyl)-N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]piperidine-4-carboxamide
CID 118218910
4-[(2S)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 118208130
3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]pyrrolidine
CID 123886335
[4-(aminomethyl)cyclohexyl]-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 123340507

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene?
The IUPAC name of 1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene (CID 144882080) is 1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene.
What is the SMILES notation for 1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene?
The canonical SMILES for 1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene is C[C@@H]1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene?
The InChIKey is LISLMHXEPFCSSY-ACJLOTCBSA-N. The full InChI is InChI=1S/C21H18F8O2S/c1-13-10-11-18(12-13,32(30,31)17-8-6-16(22)7-9-17)14-2-4-15(5-3-14)19(23,20(24,25)26)21(27,28)29/h2-9,13H,10-12H2,1H3/t13-,18+/m1/s1.
What are the key properties of 1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene?
1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene has a molecular weight of 486.42 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene is sourced from PubChem (CID 144882080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).