4,5,6-tris(methylsulfonyl)benzene-1,2,3-triol

C9H12O9S3 — CID 18956864

IUPAC4,5,6-tris(methylsulfonyl)benzene-1,2,3-triol
SMILESCS(=O)(=O)c1c(O)c(O)c(O)c(S(C)(=O)=O)c1S(C)(=O)=O
InChIInChI=1S/C9H12O9S3/c1-19(13,14)7-5(11)4(10)6(12)8(20(2,15)16)9(7)21(3,17)18/h10-12H,1-3H3
InChIKeyOFADRRNRQUZWHF-UHFFFAOYSA-N
MW360.39 g/mol
LogP-0.99
Rot. Bonds3

About 4,5,6-tris(methylsulfonyl)benzene-1,2,3-triol

4,5,6-tris(methylsulfonyl)benzene-1,2,3-triol (PubChem CID 18956864) has the molecular formula C9H12O9S3 and a molecular weight of 360.39 g/mol. Its IUPAC name is 4,5,6-tris(methylsulfonyl)benzene-1,2,3-triol.

Molecular Properties

Compound Name4,5,6-tris(methylsulfonyl)benzene-1,2,3-triol
PubChem CID18956864
Molecular FormulaC9H12O9S3
Molecular Weight360.39 g/mol
Exact Mass359.96
IUPAC Name4,5,6-tris(methylsulfonyl)benzene-1,2,3-triol
SMILESCS(=O)(=O)c1c(O)c(O)c(O)c(S(C)(=O)=O)c1S(C)(=O)=O
InChIInChI=1S/C9H12O9S3/c1-19(13,14)7-5(11)4(10)6(12)8(20(2,15)16)9(7)21(3,17)18/h10-12H,1-3H3
InChIKeyOFADRRNRQUZWHF-UHFFFAOYSA-N
XLogP-0.99
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-tris(methylsulfonyl)benzene-1,2,3-triol?
The IUPAC name of 4,5,6-tris(methylsulfonyl)benzene-1,2,3-triol (CID 18956864) is 4,5,6-tris(methylsulfonyl)benzene-1,2,3-triol.
What is the SMILES notation for 4,5,6-tris(methylsulfonyl)benzene-1,2,3-triol?
The canonical SMILES for 4,5,6-tris(methylsulfonyl)benzene-1,2,3-triol is CS(=O)(=O)c1c(O)c(O)c(O)c(S(C)(=O)=O)c1S(C)(=O)=O.
What is the InChIKey of 4,5,6-tris(methylsulfonyl)benzene-1,2,3-triol?
The InChIKey is OFADRRNRQUZWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O9S3/c1-19(13,14)7-5(11)4(10)6(12)8(20(2,15)16)9(7)21(3,17)18/h10-12H,1-3H3.
What are the key properties of 4,5,6-tris(methylsulfonyl)benzene-1,2,3-triol?
4,5,6-tris(methylsulfonyl)benzene-1,2,3-triol has a molecular weight of 360.39 g/mol, XLogP of -0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-tris(methylsulfonyl)benzene-1,2,3-triol is sourced from PubChem (CID 18956864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).