6,7-dimethoxynaphthalene-2-sulfonate

C12H11O5S- — CID 18415261

IUPAC6,7-dimethoxynaphthalene-2-sulfonate
SMILESCOc1cc2ccc(S(=O)(=O)[O-])cc2cc1OC
InChIInChI=1S/C12H12O5S/c1-16-11-6-8-3-4-10(18(13,14)15)5-9(8)7-12(11)17-2/h3-7H,1-2H3,(H,13,14,15)/p-1
InChIKeyIMSZMAMIAUKQMV-UHFFFAOYSA-M
MW267.28 g/mol
LogP1.76
Rot. Bonds3

About 6,7-dimethoxynaphthalene-2-sulfonate

6,7-dimethoxynaphthalene-2-sulfonate (PubChem CID 18415261) has the molecular formula C12H11O5S- and a molecular weight of 267.28 g/mol. Its IUPAC name is 6,7-dimethoxynaphthalene-2-sulfonate.

Molecular Properties

Compound Name6,7-dimethoxynaphthalene-2-sulfonate
PubChem CID18415261
Molecular FormulaC12H11O5S-
Molecular Weight267.28 g/mol
Exact Mass267.03
IUPAC Name6,7-dimethoxynaphthalene-2-sulfonate
SMILESCOc1cc2ccc(S(=O)(=O)[O-])cc2cc1OC
InChIInChI=1S/C12H12O5S/c1-16-11-6-8-3-4-10(18(13,14)15)5-9(8)7-12(11)17-2/h3-7H,1-2H3,(H,13,14,15)/p-1
InChIKeyIMSZMAMIAUKQMV-UHFFFAOYSA-M
XLogP1.76
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxynaphthalene-2-sulfonyl chloride
CID 14457754
potassium 6,7-dimethylnaphthalene-2-sulfonate
CID 101323807
6,7-diiodonaphthalene-2-sulfonate
CID 177131444
sodium 6,7-dibenzoyloxynaphthalene-2-sulfonate
CID 102014859
bis(diaminomethylideneazanium);naphthalene-2,6-disulfonate
CID 142698795
sodium 6,7-dipropylnaphthalene-2-sulfonate
CID 101324973
potassium 6-hydroxynaphthalene-2-sulfonate
CID 23677963
hexakis(ethane-1,2-diamine);bis(naphthalene-2,6-disulfonate);bis(nickel(2+));dihydrate
CID 139066976
sodium 6-ethylnaphthalene-2-sulfonate
CID 101315129
7-methoxynaphthalene-2-sulfonyl chloride
CID 10515266
sodium 7-hydroxynaphthalene-2-sulfonate
CID 23667647
sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 23712166

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxynaphthalene-2-sulfonate?
The IUPAC name of 6,7-dimethoxynaphthalene-2-sulfonate (CID 18415261) is 6,7-dimethoxynaphthalene-2-sulfonate.
What is the SMILES notation for 6,7-dimethoxynaphthalene-2-sulfonate?
The canonical SMILES for 6,7-dimethoxynaphthalene-2-sulfonate is COc1cc2ccc(S(=O)(=O)[O-])cc2cc1OC.
What is the InChIKey of 6,7-dimethoxynaphthalene-2-sulfonate?
The InChIKey is IMSZMAMIAUKQMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12O5S/c1-16-11-6-8-3-4-10(18(13,14)15)5-9(8)7-12(11)17-2/h3-7H,1-2H3,(H,13,14,15)/p-1.
What are the key properties of 6,7-dimethoxynaphthalene-2-sulfonate?
6,7-dimethoxynaphthalene-2-sulfonate has a molecular weight of 267.28 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxynaphthalene-2-sulfonate is sourced from PubChem (CID 18415261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).