5,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid

C12H12O9S3 — CID 10000810

IUPAC5,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid
SMILESCS(=O)(=O)Oc1ccc(OS(C)(=O)=O)c2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C12H12O9S3/c1-22(13,14)20-11-5-6-12(21-23(2,15)16)10-7-8(24(17,18)19)3-4-9(10)11/h3-7H,1-2H3,(H,17,18,19)
InChIKeyYMEICQMQVALVPM-UHFFFAOYSA-N
MW396.42 g/mol
LogP0.76
Rot. Bonds5

About 5,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid

5,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid (PubChem CID 10000810) has the molecular formula C12H12O9S3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 5,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid
PubChem CID10000810
Molecular FormulaC12H12O9S3
Molecular Weight396.42 g/mol
Exact Mass395.96
IUPAC Name5,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid
SMILESCS(=O)(=O)Oc1ccc(OS(C)(=O)=O)c2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C12H12O9S3/c1-22(13,14)20-11-5-6-12(21-23(2,15)16)10-7-8(24(17,18)19)3-4-9(10)11/h3-7H,1-2H3,(H,17,18,19)
InChIKeyYMEICQMQVALVPM-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

4,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid
CID 10092133
sodium;3-chloro-4-methylsulfonyloxybenzenesulfonic acid;hydride
CID 173004517
[5,8-bis(methylsulfonyloxy)naphthalen-2-yl]sulfonyl 5,8-bis(methylsulfonyloxy)naphthalene-1-sulfonate
CID 10327867
(5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate
CID 7314056
calcium;3,4-dimethoxybenzenesulfonic acid;hydride
CID 174743928
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
[2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate
CID 159669792
6,7-bis(methylsulfonyloxy)naphthalene-1-sulfonic acid
CID 10092132
4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-disulfonic acid
CID 167215059
3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
CID 174836017
3-bromo-4-methoxybenzenesulfonic acid;hydrochloride
CID 174435857
(4-acetyl-3-hydroxy-2-methylsulfonyloxyphenyl) methanesulfonate
CID 101078918

Frequently Asked Questions

What is the IUPAC name of 5,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid?
The IUPAC name of 5,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid (CID 10000810) is 5,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid.
What is the SMILES notation for 5,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid?
The canonical SMILES for 5,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid is CS(=O)(=O)Oc1ccc(OS(C)(=O)=O)c2cc(S(=O)(=O)O)ccc12.
What is the InChIKey of 5,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid?
The InChIKey is YMEICQMQVALVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O9S3/c1-22(13,14)20-11-5-6-12(21-23(2,15)16)10-7-8(24(17,18)19)3-4-9(10)11/h3-7H,1-2H3,(H,17,18,19).
What are the key properties of 5,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid?
5,8-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 5,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid is sourced from PubChem (CID 10000810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).