[4-(benzenesulfonyl)-4-(trifluoromethyl)heptyl]benzene

C20H23F3O2S — CID 71474831

IUPAC[4-(benzenesulfonyl)-4-(trifluoromethyl)heptyl]benzene
SMILESCCCC(CCCc1ccccc1)(C(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23F3O2S/c1-2-15-19(20(21,22)23,16-9-12-17-10-5-3-6-11-17)26(24,25)18-13-7-4-8-14-18/h3-8,10-11,13-14H,2,9,12,15-16H2,1H3
InChIKeyNKMXPNGYKRMIPF-UHFFFAOYSA-N
MW384.46 g/mol
LogP5.58
Rot. Bonds8

About [4-(benzenesulfonyl)-4-(trifluoromethyl)heptyl]benzene

[4-(benzenesulfonyl)-4-(trifluoromethyl)heptyl]benzene (PubChem CID 71474831) has the molecular formula C20H23F3O2S and a molecular weight of 384.46 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-4-(trifluoromethyl)heptyl]benzene.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-4-(trifluoromethyl)heptyl]benzene
PubChem CID71474831
Molecular FormulaC20H23F3O2S
Molecular Weight384.46 g/mol
Exact Mass384.14
IUPAC Name[4-(benzenesulfonyl)-4-(trifluoromethyl)heptyl]benzene
SMILESCCCC(CCCc1ccccc1)(C(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23F3O2S/c1-2-15-19(20(21,22)23,16-9-12-17-10-5-3-6-11-17)26(24,25)18-13-7-4-8-14-18/h3-8,10-11,13-14H,2,9,12,15-16H2,1H3
InChIKeyNKMXPNGYKRMIPF-UHFFFAOYSA-N
XLogP5.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(benzenesulfonyl)-3,3-difluoropropyl]benzene
CID 11335440
2-fluoro-5-phenyl-2-propylpentan-1-amine
CID 112567709
(5,5,5-trifluoro-4,4-dimethylpentyl)benzene
CID 145046793
4-methyl-1-phenylheptan-4-ol
CID 67874665
(3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol
CID 122598739
[4-(chloromethyl)-4-methylheptyl]benzene
CID 66036487
[(E)-1,1-difluorohept-2-enyl]sulfonylbenzene
CID 16744218
ethane;trifluoromethylsulfonylbenzene
CID 144556552
2-(benzenesulfonyl)-2-methyl-N-(3-phenylpropyl)propanamide
CID 155557565
disodium;undecylbenzene;sulfate
CID 159605897
4-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
CID 57180123
2,2-difluoro-18-phenyloctadecanoic acid
CID 67701072

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-4-(trifluoromethyl)heptyl]benzene?
The IUPAC name of [4-(benzenesulfonyl)-4-(trifluoromethyl)heptyl]benzene (CID 71474831) is [4-(benzenesulfonyl)-4-(trifluoromethyl)heptyl]benzene.
What is the SMILES notation for [4-(benzenesulfonyl)-4-(trifluoromethyl)heptyl]benzene?
The canonical SMILES for [4-(benzenesulfonyl)-4-(trifluoromethyl)heptyl]benzene is CCCC(CCCc1ccccc1)(C(F)(F)F)S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-4-(trifluoromethyl)heptyl]benzene?
The InChIKey is NKMXPNGYKRMIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O2S/c1-2-15-19(20(21,22)23,16-9-12-17-10-5-3-6-11-17)26(24,25)18-13-7-4-8-14-18/h3-8,10-11,13-14H,2,9,12,15-16H2,1H3.
What are the key properties of [4-(benzenesulfonyl)-4-(trifluoromethyl)heptyl]benzene?
[4-(benzenesulfonyl)-4-(trifluoromethyl)heptyl]benzene has a molecular weight of 384.46 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-4-(trifluoromethyl)heptyl]benzene is sourced from PubChem (CID 71474831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).