4,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid

C12H12O9S3 — CID 10092133

IUPAC4,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid
SMILESCS(=O)(=O)Oc1cc(S(=O)(=O)O)cc2c(OS(C)(=O)=O)cccc12
InChIInChI=1S/C12H12O9S3/c1-22(13,14)20-11-5-3-4-9-10(11)6-8(24(17,18)19)7-12(9)21-23(2,15)16/h3-7H,1-2H3,(H,17,18,19)
InChIKeyDJGHMSAJLMPQLL-UHFFFAOYSA-N
MW396.42 g/mol
LogP0.76
Rot. Bonds5

About 4,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid

4,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid (PubChem CID 10092133) has the molecular formula C12H12O9S3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 4,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid
PubChem CID10092133
Molecular FormulaC12H12O9S3
Molecular Weight396.42 g/mol
Exact Mass395.96
IUPAC Name4,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid
SMILESCS(=O)(=O)Oc1cc(S(=O)(=O)O)cc2c(OS(C)(=O)=O)cccc12
InChIInChI=1S/C12H12O9S3/c1-22(13,14)20-11-5-3-4-9-10(11)6-8(24(17,18)19)7-12(9)21-23(2,15)16/h3-7H,1-2H3,(H,17,18,19)
InChIKeyDJGHMSAJLMPQLL-UHFFFAOYSA-N
XLogP0.76
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

5,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid
CID 10000810
(5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate
CID 7314056
[2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate
CID 159669792
4-methoxy-8-methylnaphthalene-2-sulfonic acid
CID 154521402
phenanthren-9-yl methanesulfonate
CID 18424515
[5,8-bis(methylsulfonyloxy)naphthalen-2-yl]sulfonyl 5,8-bis(methylsulfonyloxy)naphthalene-1-sulfonate
CID 10327867
6,7-bis(methylsulfonyloxy)naphthalene-1-sulfonic acid
CID 10092132
2-methylsulfonyloxybenzenesulfonic acid
CID 14317974
(3-methyl-2-methylsulfonyloxyphenyl) methanesulfonate
CID 89353250
(7-fluoronaphthalen-1-yl) methanesulfonate
CID 87898850
(2-hydroxyphenyl) methanesulfonate
CID 13248339
4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine
CID 91179025

Frequently Asked Questions

What is the IUPAC name of 4,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid?
The IUPAC name of 4,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid (CID 10092133) is 4,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid.
What is the SMILES notation for 4,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid?
The canonical SMILES for 4,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid is CS(=O)(=O)Oc1cc(S(=O)(=O)O)cc2c(OS(C)(=O)=O)cccc12.
What is the InChIKey of 4,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid?
The InChIKey is DJGHMSAJLMPQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O9S3/c1-22(13,14)20-11-5-3-4-9-10(11)6-8(24(17,18)19)7-12(9)21-23(2,15)16/h3-7H,1-2H3,(H,17,18,19).
What are the key properties of 4,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid?
4,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid has a molecular weight of 396.42 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid is sourced from PubChem (CID 10092133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).