5-methyl-1,2,3-tris(methylsulfonyl)benzene

C10H14O6S3 — CID 91380016

IUPAC5-methyl-1,2,3-tris(methylsulfonyl)benzene
SMILESCc1cc(S(C)(=O)=O)c(S(C)(=O)=O)c(S(C)(=O)=O)c1
InChIInChI=1S/C10H14O6S3/c1-7-5-8(17(2,11)12)10(19(4,15)16)9(6-7)18(3,13)14/h5-6H,1-4H3
InChIKeyDXFRRKNYOOXNLO-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.21
Rot. Bonds3

About 5-methyl-1,2,3-tris(methylsulfonyl)benzene

5-methyl-1,2,3-tris(methylsulfonyl)benzene (PubChem CID 91380016) has the molecular formula C10H14O6S3 and a molecular weight of 326.42 g/mol. Its IUPAC name is 5-methyl-1,2,3-tris(methylsulfonyl)benzene.

Molecular Properties

Compound Name5-methyl-1,2,3-tris(methylsulfonyl)benzene
PubChem CID91380016
Molecular FormulaC10H14O6S3
Molecular Weight326.42 g/mol
Exact Mass326.00
IUPAC Name5-methyl-1,2,3-tris(methylsulfonyl)benzene
SMILESCc1cc(S(C)(=O)=O)c(S(C)(=O)=O)c(S(C)(=O)=O)c1
InChIInChI=1S/C10H14O6S3/c1-7-5-8(17(2,11)12)10(19(4,15)16)9(6-7)18(3,13)14/h5-6H,1-4H3
InChIKeyDXFRRKNYOOXNLO-UHFFFAOYSA-N
XLogP0.21
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Diiodomethyl p-tolyl sulfone
CID 62738
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665
p-Tolyl methyl sulfone
CID 18521
Methyl 4-methylphenylsulfoxide
CID 136743
1-Chloromethanesulfonyl-4-methylbenzene
CID 562845
Bromomethyl P-tolyl sulfone
CID 232635
Ditosylmethane
CID 275690
Ethynyl p-Tolyl Sulfone
CID 4463273
1-Methyl-4-[2-(4-methylphenyl)sulfonylethenylsulfonyl]benzene
CID 284471
2-Methyl-2-propenyl p-tolyl sulphone
CID 140043

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,2,3-tris(methylsulfonyl)benzene?
The IUPAC name of 5-methyl-1,2,3-tris(methylsulfonyl)benzene (CID 91380016) is 5-methyl-1,2,3-tris(methylsulfonyl)benzene.
What is the SMILES notation for 5-methyl-1,2,3-tris(methylsulfonyl)benzene?
The canonical SMILES for 5-methyl-1,2,3-tris(methylsulfonyl)benzene is Cc1cc(S(C)(=O)=O)c(S(C)(=O)=O)c(S(C)(=O)=O)c1.
What is the InChIKey of 5-methyl-1,2,3-tris(methylsulfonyl)benzene?
The InChIKey is DXFRRKNYOOXNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6S3/c1-7-5-8(17(2,11)12)10(19(4,15)16)9(6-7)18(3,13)14/h5-6H,1-4H3.
What are the key properties of 5-methyl-1,2,3-tris(methylsulfonyl)benzene?
5-methyl-1,2,3-tris(methylsulfonyl)benzene has a molecular weight of 326.42 g/mol, XLogP of 0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,2,3-tris(methylsulfonyl)benzene is sourced from PubChem (CID 91380016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).