1-[(1R,2R)-3-(benzenesulfonyl)-2-(4-chlorophenyl)-1-fluoropropyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene

C28H24ClFO3S2 — CID 57342300

IUPAC1-[(1R,2R)-3-(benzenesulfonyl)-2-(4-chlorophenyl)-1-fluoropropyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene
SMILESCc1ccc([S@](=O)c2ccccc2[C@H](F)[C@H](CS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H24ClFO3S2/c1-20-11-17-23(18-12-20)34(31)27-10-6-5-9-25(27)28(30)26(21-13-15-22(29)16-14-21)19-35(32,33)24-7-3-2-4-8-24/h2-18,26,28H,19H2,1H3/t26-,28+,34+/m1/s1
InChIKeyFGDIMCCYZPOHDE-IASKONRUSA-N
MW527.08 g/mol
LogP7.08
Rot. Bonds8

About 1-[(1R,2R)-3-(benzenesulfonyl)-2-(4-chlorophenyl)-1-fluoropropyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene

1-[(1R,2R)-3-(benzenesulfonyl)-2-(4-chlorophenyl)-1-fluoropropyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene (PubChem CID 57342300) has the molecular formula C28H24ClFO3S2 and a molecular weight of 527.08 g/mol. Its IUPAC name is 1-[(1R,2R)-3-(benzenesulfonyl)-2-(4-chlorophenyl)-1-fluoropropyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene.

Molecular Properties

Compound Name1-[(1R,2R)-3-(benzenesulfonyl)-2-(4-chlorophenyl)-1-fluoropropyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene
PubChem CID57342300
Molecular FormulaC28H24ClFO3S2
Molecular Weight527.08 g/mol
Exact Mass526.08
IUPAC Name1-[(1R,2R)-3-(benzenesulfonyl)-2-(4-chlorophenyl)-1-fluoropropyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene
SMILESCc1ccc([S@](=O)c2ccccc2[C@H](F)[C@H](CS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H24ClFO3S2/c1-20-11-17-23(18-12-20)34(31)27-10-6-5-9-25(27)28(30)26(21-13-15-22(29)16-14-21)19-35(32,33)24-7-3-2-4-8-24/h2-18,26,28H,19H2,1H3/t26-,28+,34+/m1/s1
InChIKeyFGDIMCCYZPOHDE-IASKONRUSA-N
XLogP7.08
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.08
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-1-(4-chlorophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol
CID 135061588
tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-fluoro-4-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butanoate
CID 57342647
(1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol
CID 135061397
1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene
CID 102282736
(1R,2S)-3-(4-methylphenyl)sulfonyl-1,2-diphenylpropan-1-amine
CID 167596335
N-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide
CID 135060994
N-[(S)-cyano-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]-4-methylbenzenesulfonamide
CID 16754095
1-[(4-chlorophenyl)-phenylmethyl]sulfonyl-4-methylbenzene
CID 25242109
(3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol
CID 101071114
1-fluoro-3-(4-methylphenyl)sulfinyl-2-phenylbenzene
CID 119025559
N-[2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylpropyl]methanesulfonamide
CID 15423595
2-(4-chlorophenyl)sulfonyl-N-methyl-1-phenylethanamine
CID 64640001

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-3-(benzenesulfonyl)-2-(4-chlorophenyl)-1-fluoropropyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene?
The IUPAC name of 1-[(1R,2R)-3-(benzenesulfonyl)-2-(4-chlorophenyl)-1-fluoropropyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene (CID 57342300) is 1-[(1R,2R)-3-(benzenesulfonyl)-2-(4-chlorophenyl)-1-fluoropropyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene.
What is the SMILES notation for 1-[(1R,2R)-3-(benzenesulfonyl)-2-(4-chlorophenyl)-1-fluoropropyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene?
The canonical SMILES for 1-[(1R,2R)-3-(benzenesulfonyl)-2-(4-chlorophenyl)-1-fluoropropyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene is Cc1ccc([S@](=O)c2ccccc2[C@H](F)[C@H](CS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(1R,2R)-3-(benzenesulfonyl)-2-(4-chlorophenyl)-1-fluoropropyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene?
The InChIKey is FGDIMCCYZPOHDE-IASKONRUSA-N. The full InChI is InChI=1S/C28H24ClFO3S2/c1-20-11-17-23(18-12-20)34(31)27-10-6-5-9-25(27)28(30)26(21-13-15-22(29)16-14-21)19-35(32,33)24-7-3-2-4-8-24/h2-18,26,28H,19H2,1H3/t26-,28+,34+/m1/s1.
What are the key properties of 1-[(1R,2R)-3-(benzenesulfonyl)-2-(4-chlorophenyl)-1-fluoropropyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene?
1-[(1R,2R)-3-(benzenesulfonyl)-2-(4-chlorophenyl)-1-fluoropropyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene has a molecular weight of 527.08 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-3-(benzenesulfonyl)-2-(4-chlorophenyl)-1-fluoropropyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene is sourced from PubChem (CID 57342300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).