1-methyl-4-(4-methylphenyl)sulfonylsulfinylsulfonylbenzene

C14H14O5S3 — CID 175732913

IUPAC1-methyl-4-(4-methylphenyl)sulfonylsulfinylsulfonylbenzene
SMILESCc1ccc(S(=O)(=O)S(=O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C14H14O5S3/c1-11-3-7-13(8-4-11)21(16,17)20(15)22(18,19)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyAKEGOGGINVXRIW-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.13
Rot. Bonds4

About 1-methyl-4-(4-methylphenyl)sulfonylsulfinylsulfonylbenzene

1-methyl-4-(4-methylphenyl)sulfonylsulfinylsulfonylbenzene (PubChem CID 175732913) has the molecular formula C14H14O5S3 and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-methyl-4-(4-methylphenyl)sulfonylsulfinylsulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-(4-methylphenyl)sulfonylsulfinylsulfonylbenzene
PubChem CID175732913
Molecular FormulaC14H14O5S3
Molecular Weight358.46 g/mol
Exact Mass358.00
IUPAC Name1-methyl-4-(4-methylphenyl)sulfonylsulfinylsulfonylbenzene
SMILESCc1ccc(S(=O)(=O)S(=O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C14H14O5S3/c1-11-3-7-13(8-4-11)21(16,17)20(15)22(18,19)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyAKEGOGGINVXRIW-UHFFFAOYSA-N
XLogP2.13
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
(4-methylphenyl)sulfonyloxidanium
CID 5175018
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
4-methylbenzenesulfonic acid
CID 157221593
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
CID 173032545
CID 173032545
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylphenyl)sulfonylsulfinylsulfonylbenzene?
The IUPAC name of 1-methyl-4-(4-methylphenyl)sulfonylsulfinylsulfonylbenzene (CID 175732913) is 1-methyl-4-(4-methylphenyl)sulfonylsulfinylsulfonylbenzene.
What is the SMILES notation for 1-methyl-4-(4-methylphenyl)sulfonylsulfinylsulfonylbenzene?
The canonical SMILES for 1-methyl-4-(4-methylphenyl)sulfonylsulfinylsulfonylbenzene is Cc1ccc(S(=O)(=O)S(=O)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-(4-methylphenyl)sulfonylsulfinylsulfonylbenzene?
The InChIKey is AKEGOGGINVXRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S3/c1-11-3-7-13(8-4-11)21(16,17)20(15)22(18,19)14-9-5-12(2)6-10-14/h3-10H,1-2H3.
What are the key properties of 1-methyl-4-(4-methylphenyl)sulfonylsulfinylsulfonylbenzene?
1-methyl-4-(4-methylphenyl)sulfonylsulfinylsulfonylbenzene has a molecular weight of 358.46 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylphenyl)sulfonylsulfinylsulfonylbenzene is sourced from PubChem (CID 175732913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).