6,7-bis(methylsulfonyloxy)naphthalene-1-sulfonic acid

C12H12O9S3 — CID 10092132

IUPAC6,7-bis(methylsulfonyloxy)naphthalene-1-sulfonic acid
SMILESCS(=O)(=O)Oc1cc2cccc(S(=O)(=O)O)c2cc1OS(C)(=O)=O
InChIInChI=1S/C12H12O9S3/c1-22(13,14)20-10-6-8-4-3-5-12(24(17,18)19)9(8)7-11(10)21-23(2,15)16/h3-7H,1-2H3,(H,17,18,19)
InChIKeyCYNJMQPFIWARDJ-UHFFFAOYSA-N
MW396.42 g/mol
LogP0.76
Rot. Bonds5

About 6,7-bis(methylsulfonyloxy)naphthalene-1-sulfonic acid

6,7-bis(methylsulfonyloxy)naphthalene-1-sulfonic acid (PubChem CID 10092132) has the molecular formula C12H12O9S3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 6,7-bis(methylsulfonyloxy)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name6,7-bis(methylsulfonyloxy)naphthalene-1-sulfonic acid
PubChem CID10092132
Molecular FormulaC12H12O9S3
Molecular Weight396.42 g/mol
Exact Mass395.96
IUPAC Name6,7-bis(methylsulfonyloxy)naphthalene-1-sulfonic acid
SMILESCS(=O)(=O)Oc1cc2cccc(S(=O)(=O)O)c2cc1OS(C)(=O)=O
InChIInChI=1S/C12H12O9S3/c1-22(13,14)20-10-6-8-4-3-5-12(24(17,18)19)9(8)7-11(10)21-23(2,15)16/h3-7H,1-2H3,(H,17,18,19)
InChIKeyCYNJMQPFIWARDJ-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'}

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Related Compounds

2-methylsulfonyloxybenzenesulfonic acid
CID 14317974
CID 159682573
CID 159682573
phenanthren-9-yl methanesulfonate
CID 18424515
anthracene-1-sulfonic acid;hydrofluoride
CID 174515955
[2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate
CID 159669792
naphthalene-1-sulfonic acid
CID 158712346
CID 87599032
CID 87599032
methanamine;naphthalene-1-sulfonic acid
CID 174421353
CID 87877281
CID 87877281
aluminum naphthalene-1-sulfonic acid
CID 19753639
naphthalene-1-sulfonic acid;propan-2-one
CID 159625116
sodium;hydride;naphthalene-1,7-disulfonic acid
CID 173344395

Frequently Asked Questions

What is the IUPAC name of 6,7-bis(methylsulfonyloxy)naphthalene-1-sulfonic acid?
The IUPAC name of 6,7-bis(methylsulfonyloxy)naphthalene-1-sulfonic acid (CID 10092132) is 6,7-bis(methylsulfonyloxy)naphthalene-1-sulfonic acid.
What is the SMILES notation for 6,7-bis(methylsulfonyloxy)naphthalene-1-sulfonic acid?
The canonical SMILES for 6,7-bis(methylsulfonyloxy)naphthalene-1-sulfonic acid is CS(=O)(=O)Oc1cc2cccc(S(=O)(=O)O)c2cc1OS(C)(=O)=O.
What is the InChIKey of 6,7-bis(methylsulfonyloxy)naphthalene-1-sulfonic acid?
The InChIKey is CYNJMQPFIWARDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O9S3/c1-22(13,14)20-10-6-8-4-3-5-12(24(17,18)19)9(8)7-11(10)21-23(2,15)16/h3-7H,1-2H3,(H,17,18,19).
What are the key properties of 6,7-bis(methylsulfonyloxy)naphthalene-1-sulfonic acid?
6,7-bis(methylsulfonyloxy)naphthalene-1-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 6,7-bis(methylsulfonyloxy)naphthalene-1-sulfonic acid is sourced from PubChem (CID 10092132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).