2-(benzenesulfonylmethylsulfonyl)-1,3,5-trimethylbenzene

C16H18O4S2 — CID 139788361

IUPAC2-(benzenesulfonylmethylsulfonyl)-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(S(=O)(=O)CS(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C16H18O4S2/c1-12-9-13(2)16(14(3)10-12)22(19,20)11-21(17,18)15-7-5-4-6-8-15/h4-10H,11H2,1-3H3
InChIKeyKVZIEBXCPBXPQS-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.82
Rot. Bonds4

About 2-(benzenesulfonylmethylsulfonyl)-1,3,5-trimethylbenzene

2-(benzenesulfonylmethylsulfonyl)-1,3,5-trimethylbenzene (PubChem CID 139788361) has the molecular formula C16H18O4S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-(benzenesulfonylmethylsulfonyl)-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-(benzenesulfonylmethylsulfonyl)-1,3,5-trimethylbenzene
PubChem CID139788361
Molecular FormulaC16H18O4S2
Molecular Weight338.45 g/mol
Exact Mass338.06
IUPAC Name2-(benzenesulfonylmethylsulfonyl)-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(S(=O)(=O)CS(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C16H18O4S2/c1-12-9-13(2)16(14(3)10-12)22(19,20)11-21(17,18)15-7-5-4-6-8-15/h4-10H,11H2,1-3H3
InChIKeyKVZIEBXCPBXPQS-UHFFFAOYSA-N
XLogP2.82
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(benzenesulfonylmethylsulfonyl)-1,3,5-trimethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethylsulfonyl)-1,3,5-trimethylbenzene?
The IUPAC name of 2-(benzenesulfonylmethylsulfonyl)-1,3,5-trimethylbenzene (CID 139788361) is 2-(benzenesulfonylmethylsulfonyl)-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-(benzenesulfonylmethylsulfonyl)-1,3,5-trimethylbenzene?
The canonical SMILES for 2-(benzenesulfonylmethylsulfonyl)-1,3,5-trimethylbenzene is Cc1cc(C)c(S(=O)(=O)CS(=O)(=O)c2ccccc2)c(C)c1.
What is the InChIKey of 2-(benzenesulfonylmethylsulfonyl)-1,3,5-trimethylbenzene?
The InChIKey is KVZIEBXCPBXPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S2/c1-12-9-13(2)16(14(3)10-12)22(19,20)11-21(17,18)15-7-5-4-6-8-15/h4-10H,11H2,1-3H3.
What are the key properties of 2-(benzenesulfonylmethylsulfonyl)-1,3,5-trimethylbenzene?
2-(benzenesulfonylmethylsulfonyl)-1,3,5-trimethylbenzene has a molecular weight of 338.45 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethylsulfonyl)-1,3,5-trimethylbenzene is sourced from PubChem (CID 139788361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).