[3,3-bis(benzenesulfonyl)-3-fluoro-2-phenylpropyl]benzene

C27H23FO4S2 — CID 134940075

IUPAC[3,3-bis(benzenesulfonyl)-3-fluoro-2-phenylpropyl]benzene
SMILESO=S(=O)(c1ccccc1)C(F)(C(Cc1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H23FO4S2/c28-27(33(29,30)24-17-9-3-10-18-24,34(31,32)25-19-11-4-12-20-25)26(23-15-7-2-8-16-23)21-22-13-5-1-6-14-22/h1-20,26H,21H2
InChIKeyLSJUTIWUHCVPQT-UHFFFAOYSA-N
MW494.61 g/mol
LogP5.58
Rot. Bonds8

About [3,3-bis(benzenesulfonyl)-3-fluoro-2-phenylpropyl]benzene

[3,3-bis(benzenesulfonyl)-3-fluoro-2-phenylpropyl]benzene (PubChem CID 134940075) has the molecular formula C27H23FO4S2 and a molecular weight of 494.61 g/mol. Its IUPAC name is [3,3-bis(benzenesulfonyl)-3-fluoro-2-phenylpropyl]benzene.

Molecular Properties

Compound Name[3,3-bis(benzenesulfonyl)-3-fluoro-2-phenylpropyl]benzene
PubChem CID134940075
Molecular FormulaC27H23FO4S2
Molecular Weight494.61 g/mol
Exact Mass494.10
IUPAC Name[3,3-bis(benzenesulfonyl)-3-fluoro-2-phenylpropyl]benzene
SMILESO=S(=O)(c1ccccc1)C(F)(C(Cc1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H23FO4S2/c28-27(33(29,30)24-17-9-3-10-18-24,34(31,32)25-19-11-4-12-20-25)26(23-15-7-2-8-16-23)21-22-13-5-1-6-14-22/h1-20,26H,21H2
InChIKeyLSJUTIWUHCVPQT-UHFFFAOYSA-N
XLogP5.58
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-Difluoro-1-(4-(phenylsulfonyl)phenethyl)benzene
CID 21099424
[2-(Benzenesulfonyl)-1-phenylethenyl]benzene
CID 822356
(4-tert-Butylphenyl)diphenylsulfonium triflate
CID 2783197
1-fluoro-4-{(E)-2-[4-(methylsulfonyl)phenyl]-2-phenylvinyl}benzene
CID 11291120
1,4-Difluoro-2-(1-(phenylsulfonyl)cyclohexyl)benzene
CID 44400878
4-(4-Methylbenzenesulfonyl)-1,1'-biphenyl
CID 2801718
(4-Cyclohexylphenyl)(diphenyl)sulfanium nonafluorobutane-1-sulfonate
CID 21863813
US9771320, Example 12
CID 118212103
1-[3-(Benzenesulfonyl)propa-1,2-dienyl]-2-[4-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]buta-1,3-diynyl]benzene
CID 45268949
1-[3-(Benzenesulfonyl)propa-1,2-dienyl]-2-[2-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]ethynyl]benzene
CID 45272339
4-[(4-Fluorophenyl)sulfonyl]biphenyl
CID 679731
[4-(Benzenesulfonyl)-4,4-difluoro-1-phenylbutyl]benzene
CID 12155713

Frequently Asked Questions

What is the IUPAC name of [3,3-bis(benzenesulfonyl)-3-fluoro-2-phenylpropyl]benzene?
The IUPAC name of [3,3-bis(benzenesulfonyl)-3-fluoro-2-phenylpropyl]benzene (CID 134940075) is [3,3-bis(benzenesulfonyl)-3-fluoro-2-phenylpropyl]benzene.
What is the SMILES notation for [3,3-bis(benzenesulfonyl)-3-fluoro-2-phenylpropyl]benzene?
The canonical SMILES for [3,3-bis(benzenesulfonyl)-3-fluoro-2-phenylpropyl]benzene is O=S(=O)(c1ccccc1)C(F)(C(Cc1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [3,3-bis(benzenesulfonyl)-3-fluoro-2-phenylpropyl]benzene?
The InChIKey is LSJUTIWUHCVPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FO4S2/c28-27(33(29,30)24-17-9-3-10-18-24,34(31,32)25-19-11-4-12-20-25)26(23-15-7-2-8-16-23)21-22-13-5-1-6-14-22/h1-20,26H,21H2.
What are the key properties of [3,3-bis(benzenesulfonyl)-3-fluoro-2-phenylpropyl]benzene?
[3,3-bis(benzenesulfonyl)-3-fluoro-2-phenylpropyl]benzene has a molecular weight of 494.61 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-bis(benzenesulfonyl)-3-fluoro-2-phenylpropyl]benzene is sourced from PubChem (CID 134940075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).