4-methylsulfonyl-1,2-diphenylbenzene;sulfane;trifluoromethanesulfonic acid

C20H19F3O5S3 — CID 174583563

IUPAC4-methylsulfonyl-1,2-diphenylbenzene;sulfane;trifluoromethanesulfonic acid
SMILESCS(=O)(=O)c1ccc(-c2ccccc2)c(-c2ccccc2)c1.O=S(=O)(O)C(F)(F)F.S
InChIInChI=1S/C19H16O2S.CHF3O3S.H2S/c1-22(20,21)17-12-13-18(15-8-4-2-5-9-15)19(14-17)16-10-6-3-7-11-16;2-1(3,4)8(5,6)7;/h2-14H,1H3;(H,5,6,7);1H2
InChIKeyBKGIUWJFTKYFCH-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.93
Rot. Bonds3

About 4-methylsulfonyl-1,2-diphenylbenzene;sulfane;trifluoromethanesulfonic acid

4-methylsulfonyl-1,2-diphenylbenzene;sulfane;trifluoromethanesulfonic acid (PubChem CID 174583563) has the molecular formula C20H19F3O5S3 and a molecular weight of 492.56 g/mol. Its IUPAC name is 4-methylsulfonyl-1,2-diphenylbenzene;sulfane;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name4-methylsulfonyl-1,2-diphenylbenzene;sulfane;trifluoromethanesulfonic acid
PubChem CID174583563
Molecular FormulaC20H19F3O5S3
Molecular Weight492.56 g/mol
Exact Mass492.03
IUPAC Name4-methylsulfonyl-1,2-diphenylbenzene;sulfane;trifluoromethanesulfonic acid
SMILESCS(=O)(=O)c1ccc(-c2ccccc2)c(-c2ccccc2)c1.O=S(=O)(O)C(F)(F)F.S
InChIInChI=1S/C19H16O2S.CHF3O3S.H2S/c1-22(20,21)17-12-13-18(15-8-4-2-5-9-15)19(14-17)16-10-6-3-7-11-16;2-1(3,4)8(5,6)7;/h2-14H,1H3;(H,5,6,7);1H2
InChIKeyBKGIUWJFTKYFCH-UHFFFAOYSA-N
XLogP4.93
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

5-methylsulfonyl-2-phenylphenol
CID 170991477
4-(2-methylpropyl)-1,2-diphenylbenzene;trifluoromethanesulfonic acid
CID 158718843
1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)benzene
CID 23451389
3-(4-ethylsulfonylphenyl)-4-phenylphenol
CID 67689499
4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid
CID 68851674
1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone
CID 16753959
4-methyl-1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)benzene
CID 126737250
4-[3-[4-[2,3-diphenyl-6-(4-sulfophenyl)phenyl]phenyl]-4-phenylphenyl]benzenesulfonic acid
CID 168764295
3,4-diphenylphenol;sulfane
CID 172728711
2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene
CID 16754445
4-(4-methylsulfonylphenyl)-3-phenoxyphenol
CID 139699276
1-cyclohexyl-4-(2-phenylphenyl)benzene;sulfane;trifluoromethanesulfonic acid
CID 174583344

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1,2-diphenylbenzene;sulfane;trifluoromethanesulfonic acid?
The IUPAC name of 4-methylsulfonyl-1,2-diphenylbenzene;sulfane;trifluoromethanesulfonic acid (CID 174583563) is 4-methylsulfonyl-1,2-diphenylbenzene;sulfane;trifluoromethanesulfonic acid.
What is the SMILES notation for 4-methylsulfonyl-1,2-diphenylbenzene;sulfane;trifluoromethanesulfonic acid?
The canonical SMILES for 4-methylsulfonyl-1,2-diphenylbenzene;sulfane;trifluoromethanesulfonic acid is CS(=O)(=O)c1ccc(-c2ccccc2)c(-c2ccccc2)c1.O=S(=O)(O)C(F)(F)F.S.
What is the InChIKey of 4-methylsulfonyl-1,2-diphenylbenzene;sulfane;trifluoromethanesulfonic acid?
The InChIKey is BKGIUWJFTKYFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O2S.CHF3O3S.H2S/c1-22(20,21)17-12-13-18(15-8-4-2-5-9-15)19(14-17)16-10-6-3-7-11-16;2-1(3,4)8(5,6)7;/h2-14H,1H3;(H,5,6,7);1H2.
What are the key properties of 4-methylsulfonyl-1,2-diphenylbenzene;sulfane;trifluoromethanesulfonic acid?
4-methylsulfonyl-1,2-diphenylbenzene;sulfane;trifluoromethanesulfonic acid has a molecular weight of 492.56 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1,2-diphenylbenzene;sulfane;trifluoromethanesulfonic acid is sourced from PubChem (CID 174583563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).