1-[(1R,2R)-3-(benzenesulfonyl)-1-fluoro-2-(4-fluorophenyl)propyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene

C28H24F2O3S2 — CID 57342130

IUPAC1-[(1R,2R)-3-(benzenesulfonyl)-1-fluoro-2-(4-fluorophenyl)propyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene
SMILESCc1ccc([S@](=O)c2ccccc2[C@H](F)[C@H](CS(=O)(=O)c2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H24F2O3S2/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
InChIKeyIJEMKKRIKOUNBC-IASKONRUSA-N
MW510.63 g/mol
LogP6.57
Rot. Bonds8

About 1-[(1R,2R)-3-(benzenesulfonyl)-1-fluoro-2-(4-fluorophenyl)propyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene

1-[(1R,2R)-3-(benzenesulfonyl)-1-fluoro-2-(4-fluorophenyl)propyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene (PubChem CID 57342130) has the molecular formula C28H24F2O3S2 and a molecular weight of 510.63 g/mol. Its IUPAC name is 1-[(1R,2R)-3-(benzenesulfonyl)-1-fluoro-2-(4-fluorophenyl)propyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene.

Molecular Properties

Compound Name1-[(1R,2R)-3-(benzenesulfonyl)-1-fluoro-2-(4-fluorophenyl)propyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene
PubChem CID57342130
Molecular FormulaC28H24F2O3S2
Molecular Weight510.63 g/mol
Exact Mass510.11
IUPAC Name1-[(1R,2R)-3-(benzenesulfonyl)-1-fluoro-2-(4-fluorophenyl)propyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene
SMILESCc1ccc([S@](=O)c2ccccc2[C@H](F)[C@H](CS(=O)(=O)c2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H24F2O3S2/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
InChIKeyIJEMKKRIKOUNBC-IASKONRUSA-N
XLogP6.57
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-3-(benzenesulfonyl)-1-fluoro-2-(4-fluorophenyl)propyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene?
The IUPAC name of 1-[(1R,2R)-3-(benzenesulfonyl)-1-fluoro-2-(4-fluorophenyl)propyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene (CID 57342130) is 1-[(1R,2R)-3-(benzenesulfonyl)-1-fluoro-2-(4-fluorophenyl)propyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene.
What is the SMILES notation for 1-[(1R,2R)-3-(benzenesulfonyl)-1-fluoro-2-(4-fluorophenyl)propyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene?
The canonical SMILES for 1-[(1R,2R)-3-(benzenesulfonyl)-1-fluoro-2-(4-fluorophenyl)propyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene is Cc1ccc([S@](=O)c2ccccc2[C@H](F)[C@H](CS(=O)(=O)c2ccccc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(1R,2R)-3-(benzenesulfonyl)-1-fluoro-2-(4-fluorophenyl)propyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene?
The InChIKey is IJEMKKRIKOUNBC-IASKONRUSA-N. The full InChI is InChI=1S/C28H24F2O3S2/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)-1-fluoro-2-(4-fluorophenyl)propyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene?
1-[(1R,2R)-3-(benzenesulfonyl)-1-fluoro-2-(4-fluorophenyl)propyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene has a molecular weight of 510.63 g/mol, XLogP of 6.57, 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)-1-fluoro-2-(4-fluorophenyl)propyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene is sourced from PubChem (CID 57342130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).