1-(benzhydrylsulfinylmethylsulfonyl)-4-methylbenzene

C21H20O3S2 — CID 14815329

IUPAC1-(benzhydrylsulfinylmethylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CS(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H20O3S2/c1-17-12-14-20(15-13-17)26(23,24)16-25(22)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21H,16H2,1H3
InChIKeyYSKCBAZJDOEKIB-UHFFFAOYSA-N
MW384.52 g/mol
LogP4.26
Rot. Bonds6

About 1-(benzhydrylsulfinylmethylsulfonyl)-4-methylbenzene

1-(benzhydrylsulfinylmethylsulfonyl)-4-methylbenzene (PubChem CID 14815329) has the molecular formula C21H20O3S2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-(benzhydrylsulfinylmethylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(benzhydrylsulfinylmethylsulfonyl)-4-methylbenzene
PubChem CID14815329
Molecular FormulaC21H20O3S2
Molecular Weight384.52 g/mol
Exact Mass384.09
IUPAC Name1-(benzhydrylsulfinylmethylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CS(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H20O3S2/c1-17-12-14-20(15-13-17)26(23,24)16-25(22)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21H,16H2,1H3
InChIKeyYSKCBAZJDOEKIB-UHFFFAOYSA-N
XLogP4.26
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-3-(4-methylphenyl)sulfonyl-1,2-diphenylpropan-1-amine
CID 167596335
1-[(1R)-2-(4-methylphenyl)sulfonyl-1-phenylethyl]piperidine
CID 892041
N-[3-(4-methylphenyl)sulfonyl-2-phenylpropyl]methanesulfonamide
CID 15423591
1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene
CID 158844988
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
2-[2-(4-methylphenyl)sulfonylethylamino]-1-phenylpropan-1-ol
CID 110184970
[[(R)-methylsulfinyl]-phenylmethyl]benzene
CID 124577636
(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpropan-2-ol
CID 14640296
3-(4-methylphenyl)sulfonyl-3-phenylpropanal
CID 12538999
N-[(4-methylphenyl)sulfonylmethyl]benzenesulfonamide
CID 23452751
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187

Frequently Asked Questions

What is the IUPAC name of 1-(benzhydrylsulfinylmethylsulfonyl)-4-methylbenzene?
The IUPAC name of 1-(benzhydrylsulfinylmethylsulfonyl)-4-methylbenzene (CID 14815329) is 1-(benzhydrylsulfinylmethylsulfonyl)-4-methylbenzene.
What is the SMILES notation for 1-(benzhydrylsulfinylmethylsulfonyl)-4-methylbenzene?
The canonical SMILES for 1-(benzhydrylsulfinylmethylsulfonyl)-4-methylbenzene is Cc1ccc(S(=O)(=O)CS(=O)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(benzhydrylsulfinylmethylsulfonyl)-4-methylbenzene?
The InChIKey is YSKCBAZJDOEKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3S2/c1-17-12-14-20(15-13-17)26(23,24)16-25(22)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21H,16H2,1H3.
What are the key properties of 1-(benzhydrylsulfinylmethylsulfonyl)-4-methylbenzene?
1-(benzhydrylsulfinylmethylsulfonyl)-4-methylbenzene has a molecular weight of 384.52 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzhydrylsulfinylmethylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 14815329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).