5-methoxysulfonyl-6-methylnaphthalene-1-sulfonic acid

C12H12O6S2 — CID 142035347

IUPAC5-methoxysulfonyl-6-methylnaphthalene-1-sulfonic acid
SMILESCOS(=O)(=O)c1c(C)ccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C12H12O6S2/c1-8-6-7-9-10(12(8)20(16,17)18-2)4-3-5-11(9)19(13,14)15/h3-7H,1-2H3,(H,13,14,15)
InChIKeyPZEKXIKLNXEQON-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.73
Rot. Bonds3

About 5-methoxysulfonyl-6-methylnaphthalene-1-sulfonic acid

5-methoxysulfonyl-6-methylnaphthalene-1-sulfonic acid (PubChem CID 142035347) has the molecular formula C12H12O6S2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 5-methoxysulfonyl-6-methylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name5-methoxysulfonyl-6-methylnaphthalene-1-sulfonic acid
PubChem CID142035347
Molecular FormulaC12H12O6S2
Molecular Weight316.36 g/mol
Exact Mass316.01
IUPAC Name5-methoxysulfonyl-6-methylnaphthalene-1-sulfonic acid
SMILESCOS(=O)(=O)c1c(C)ccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C12H12O6S2/c1-8-6-7-9-10(12(8)20(16,17)18-2)4-3-5-11(9)19(13,14)15/h3-7H,1-2H3,(H,13,14,15)
InChIKeyPZEKXIKLNXEQON-UHFFFAOYSA-N
XLogP1.73
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 2-methylnaphthalene-1-sulfonate
CID 59911748
naphthalene-1,5-disulfonic acid;silver
CID 88762000
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
bis(2-hydroxyethylamino) 2-methylnaphthalene-1,5-disulfonate
CID 20739157
2-hydroxynaphthalene-1,5-disulfonic acid
CID 19366260
6-methyl-5-(methyldiazenyl)naphthalene-1-sulfonic acid
CID 54155491
dipotassium;2-methylnaphthalene-1,5-disulfonate
CID 20739196
2-nitronaphthalene-1,5-disulfonic acid
CID 20525555
calcium;hydride;2-methoxysulfonylbenzenesulfonic acid
CID 175368387
5-sulfonaphthalene-1-sulfonate
CID 3517121
CID 172685149
CID 172685149
potassium;hydride;3-hydroxy-2-methoxybenzenesulfonic acid
CID 175242674

Frequently Asked Questions

What is the IUPAC name of 5-methoxysulfonyl-6-methylnaphthalene-1-sulfonic acid?
The IUPAC name of 5-methoxysulfonyl-6-methylnaphthalene-1-sulfonic acid (CID 142035347) is 5-methoxysulfonyl-6-methylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 5-methoxysulfonyl-6-methylnaphthalene-1-sulfonic acid?
The canonical SMILES for 5-methoxysulfonyl-6-methylnaphthalene-1-sulfonic acid is COS(=O)(=O)c1c(C)ccc2c(S(=O)(=O)O)cccc12.
What is the InChIKey of 5-methoxysulfonyl-6-methylnaphthalene-1-sulfonic acid?
The InChIKey is PZEKXIKLNXEQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6S2/c1-8-6-7-9-10(12(8)20(16,17)18-2)4-3-5-11(9)19(13,14)15/h3-7H,1-2H3,(H,13,14,15).
What are the key properties of 5-methoxysulfonyl-6-methylnaphthalene-1-sulfonic acid?
5-methoxysulfonyl-6-methylnaphthalene-1-sulfonic acid has a molecular weight of 316.36 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxysulfonyl-6-methylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 142035347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).