1-(benzenesulfonyl)-4-(2,3-dimethylbutyl)benzene

C18H22O2S — CID 154955361

IUPAC1-(benzenesulfonyl)-4-(2,3-dimethylbutyl)benzene
SMILESCC(C)C(C)Cc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H22O2S/c1-14(2)15(3)13-16-9-11-18(12-10-16)21(19,20)17-7-5-4-6-8-17/h4-12,14-15H,13H2,1-3H3
InChIKeyZAGIXFHUGVPKKL-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.35
Rot. Bonds5

About 1-(benzenesulfonyl)-4-(2,3-dimethylbutyl)benzene

1-(benzenesulfonyl)-4-(2,3-dimethylbutyl)benzene (PubChem CID 154955361) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(2,3-dimethylbutyl)benzene.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(2,3-dimethylbutyl)benzene
PubChem CID154955361
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name1-(benzenesulfonyl)-4-(2,3-dimethylbutyl)benzene
SMILESCC(C)C(C)Cc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H22O2S/c1-14(2)15(3)13-16-9-11-18(12-10-16)21(19,20)17-7-5-4-6-8-17/h4-12,14-15H,13H2,1-3H3
InChIKeyZAGIXFHUGVPKKL-UHFFFAOYSA-N
XLogP4.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dimethylbutylbenzene
CID 12054035
1-(benzenesulfonyl)-4-ethylbenzene
CID 578693
1-(2-methylpropyl)-4-[4-(4-phenoxyphenyl)sulfonylphenoxy]benzene
CID 139568524
(2S)-4-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-2-methylbutane-2,3-diol
CID 57137960
4-(2-methyl-3-phenylpropyl)benzenesulfonic acid
CID 56626694
1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252
benzenesulfonylbenzene;ethane;methanol
CID 123145310
benzenesulfonate;bis(tribenzyl(methyl)phosphanium)
CID 158781349
1-[4-(benzenesulfonylmethyl)phenyl]propan-2-ol
CID 174823491
[4-(benzenesulfonyl)phenyl]methyl dimethyl phosphite
CID 172699258
1-(benzenesulfonyl)-4-(phenoxymethyl)benzene
CID 925876
benzene;benzenesulfonylbenzene;ethane;methoxymethane
CID 158977372

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(2,3-dimethylbutyl)benzene?
The IUPAC name of 1-(benzenesulfonyl)-4-(2,3-dimethylbutyl)benzene (CID 154955361) is 1-(benzenesulfonyl)-4-(2,3-dimethylbutyl)benzene.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(2,3-dimethylbutyl)benzene?
The canonical SMILES for 1-(benzenesulfonyl)-4-(2,3-dimethylbutyl)benzene is CC(C)C(C)Cc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(2,3-dimethylbutyl)benzene?
The InChIKey is ZAGIXFHUGVPKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S/c1-14(2)15(3)13-16-9-11-18(12-10-16)21(19,20)17-7-5-4-6-8-17/h4-12,14-15H,13H2,1-3H3.
What are the key properties of 1-(benzenesulfonyl)-4-(2,3-dimethylbutyl)benzene?
1-(benzenesulfonyl)-4-(2,3-dimethylbutyl)benzene has a molecular weight of 302.44 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(2,3-dimethylbutyl)benzene is sourced from PubChem (CID 154955361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).