1-methyl-3-[2-(3-methylphenyl)sulfonyl-1-phenylethenyl]sulfinylbenzene

C22H20O3S2 — CID 175584955

IUPAC1-methyl-3-[2-(3-methylphenyl)sulfonyl-1-phenylethenyl]sulfinylbenzene
SMILESCc1cccc(S(=O)C(=CS(=O)(=O)c2cccc(C)c2)c2ccccc2)c1
InChIInChI=1S/C22H20O3S2/c1-17-8-6-12-20(14-17)26(23)22(19-10-4-3-5-11-19)16-27(24,25)21-13-7-9-18(2)15-21/h3-16H,1-2H3
InChIKeyLGZANEZZSPRVPQ-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.88
Rot. Bonds5

About 1-methyl-3-[2-(3-methylphenyl)sulfonyl-1-phenylethenyl]sulfinylbenzene

1-methyl-3-[2-(3-methylphenyl)sulfonyl-1-phenylethenyl]sulfinylbenzene (PubChem CID 175584955) has the molecular formula C22H20O3S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-methyl-3-[2-(3-methylphenyl)sulfonyl-1-phenylethenyl]sulfinylbenzene.

Molecular Properties

Compound Name1-methyl-3-[2-(3-methylphenyl)sulfonyl-1-phenylethenyl]sulfinylbenzene
PubChem CID175584955
Molecular FormulaC22H20O3S2
Molecular Weight396.53 g/mol
Exact Mass396.09
IUPAC Name1-methyl-3-[2-(3-methylphenyl)sulfonyl-1-phenylethenyl]sulfinylbenzene
SMILESCc1cccc(S(=O)C(=CS(=O)(=O)c2cccc(C)c2)c2ccccc2)c1
InChIInChI=1S/C22H20O3S2/c1-17-8-6-12-20(14-17)26(23)22(19-10-4-3-5-11-19)16-27(24,25)21-13-7-9-18(2)15-21/h3-16H,1-2H3
InChIKeyLGZANEZZSPRVPQ-UHFFFAOYSA-N
XLogP4.88
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(3-methylphenyl)sulfinylethenylsulfonyl]benzamide
CID 174308900
1-ethenylsulfonyl-3-methylbenzene
CID 62950196
2-(3-methylphenyl)sulfinyl-1-phenylethanone
CID 64639967
(E)-1-(benzenesulfonyl)prop-1-en-2-ol
CID 118410381
1-methyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]benzene
CID 102129637
3-(3-methylphenyl)sulfonylphenol
CID 134285490
1-buta-1,2-dienylsulfonyl-3-methylbenzene
CID 134993909
N-(benzenesulfonyl)-N,3-dimethylbenzamide
CID 47276844
1-[2-(benzenesulfonyl)ethenyl]-3-methylbenzene
CID 175536541
(3-methylphenyl)sulfonylazanide
CID 158627668
3-methylbenzenesulfonamide
CID 69347063
1-methyl-3-(trichloromethylsulfonyl)benzene
CID 21412940

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(3-methylphenyl)sulfonyl-1-phenylethenyl]sulfinylbenzene?
The IUPAC name of 1-methyl-3-[2-(3-methylphenyl)sulfonyl-1-phenylethenyl]sulfinylbenzene (CID 175584955) is 1-methyl-3-[2-(3-methylphenyl)sulfonyl-1-phenylethenyl]sulfinylbenzene.
What is the SMILES notation for 1-methyl-3-[2-(3-methylphenyl)sulfonyl-1-phenylethenyl]sulfinylbenzene?
The canonical SMILES for 1-methyl-3-[2-(3-methylphenyl)sulfonyl-1-phenylethenyl]sulfinylbenzene is Cc1cccc(S(=O)C(=CS(=O)(=O)c2cccc(C)c2)c2ccccc2)c1.
What is the InChIKey of 1-methyl-3-[2-(3-methylphenyl)sulfonyl-1-phenylethenyl]sulfinylbenzene?
The InChIKey is LGZANEZZSPRVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O3S2/c1-17-8-6-12-20(14-17)26(23)22(19-10-4-3-5-11-19)16-27(24,25)21-13-7-9-18(2)15-21/h3-16H,1-2H3.
What are the key properties of 1-methyl-3-[2-(3-methylphenyl)sulfonyl-1-phenylethenyl]sulfinylbenzene?
1-methyl-3-[2-(3-methylphenyl)sulfonyl-1-phenylethenyl]sulfinylbenzene has a molecular weight of 396.53 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(3-methylphenyl)sulfonyl-1-phenylethenyl]sulfinylbenzene is sourced from PubChem (CID 175584955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).