1,2,3-tris(methylsulfonyl)naphthalene

C13H14O6S3 — CID 175594976

IUPAC1,2,3-tris(methylsulfonyl)naphthalene
SMILESCS(=O)(=O)c1cc2ccccc2c(S(C)(=O)=O)c1S(C)(=O)=O
InChIInChI=1S/C13H14O6S3/c1-20(14,15)11-8-9-6-4-5-7-10(9)12(21(2,16)17)13(11)22(3,18)19/h4-8H,1-3H3
InChIKeyUOUCPQDYYUKWTI-UHFFFAOYSA-N
MW362.45 g/mol
LogP1.05
Rot. Bonds3

About 1,2,3-tris(methylsulfonyl)naphthalene

1,2,3-tris(methylsulfonyl)naphthalene (PubChem CID 175594976) has the molecular formula C13H14O6S3 and a molecular weight of 362.45 g/mol. Its IUPAC name is 1,2,3-tris(methylsulfonyl)naphthalene.

Molecular Properties

Compound Name1,2,3-tris(methylsulfonyl)naphthalene
PubChem CID175594976
Molecular FormulaC13H14O6S3
Molecular Weight362.45 g/mol
Exact Mass362.00
IUPAC Name1,2,3-tris(methylsulfonyl)naphthalene
SMILESCS(=O)(=O)c1cc2ccccc2c(S(C)(=O)=O)c1S(C)(=O)=O
InChIInChI=1S/C13H14O6S3/c1-20(14,15)11-8-9-6-4-5-7-10(9)12(21(2,16)17)13(11)22(3,18)19/h4-8H,1-3H3
InChIKeyUOUCPQDYYUKWTI-UHFFFAOYSA-N
XLogP1.05
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,2,3-tris(methylsulfonyl)naphthalene 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 1,2,3-tris(methylsulfonyl)naphthalene?
The IUPAC name of 1,2,3-tris(methylsulfonyl)naphthalene (CID 175594976) is 1,2,3-tris(methylsulfonyl)naphthalene.
What is the SMILES notation for 1,2,3-tris(methylsulfonyl)naphthalene?
The canonical SMILES for 1,2,3-tris(methylsulfonyl)naphthalene is CS(=O)(=O)c1cc2ccccc2c(S(C)(=O)=O)c1S(C)(=O)=O.
What is the InChIKey of 1,2,3-tris(methylsulfonyl)naphthalene?
The InChIKey is UOUCPQDYYUKWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6S3/c1-20(14,15)11-8-9-6-4-5-7-10(9)12(21(2,16)17)13(11)22(3,18)19/h4-8H,1-3H3.
What are the key properties of 1,2,3-tris(methylsulfonyl)naphthalene?
1,2,3-tris(methylsulfonyl)naphthalene has a molecular weight of 362.45 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris(methylsulfonyl)naphthalene is sourced from PubChem (CID 175594976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).