sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonate

C12H13N2NaO8S3 — CID 23689885

IUPACsodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonate
SMILESCNS(=O)(=O)c1cc(O)c2c(S(=O)(=O)[O-])cc(S(=O)(=O)NC)cc2c1.[Na+]
InChIInChI=1S/C12H14N2O8S3.Na/c1-13-23(16,17)8-3-7-4-9(24(18,19)14-2)6-11(25(20,21)22)12(7)10(15)5-8;/h3-6,13-15H,1-2H3,(H,20,21,22);/q;+1/p-1
InChIKeyRQFGHDHIQRSEJT-UHFFFAOYSA-M
MW432.43 g/mol
LogP-3.73
Rot. Bonds5

About sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonate

sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonate (PubChem CID 23689885) has the molecular formula C12H13N2NaO8S3 and a molecular weight of 432.43 g/mol. Its IUPAC name is sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonate
PubChem CID23689885
Molecular FormulaC12H13N2NaO8S3
Molecular Weight432.43 g/mol
Exact Mass431.97
IUPAC Namesodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonate
SMILESCNS(=O)(=O)c1cc(O)c2c(S(=O)(=O)[O-])cc(S(=O)(=O)NC)cc2c1.[Na+]
InChIInChI=1S/C12H14N2O8S3.Na/c1-13-23(16,17)8-3-7-4-9(24(18,19)14-2)6-11(25(20,21)22)12(7)10(15)5-8;/h3-6,13-15H,1-2H3,(H,20,21,22);/q;+1/p-1
InChIKeyRQFGHDHIQRSEJT-UHFFFAOYSA-M
XLogP-3.73
TPSA169.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 5-3.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonate?
The IUPAC name of sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonate (CID 23689885) is sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonate.
What is the SMILES notation for sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonate?
The canonical SMILES for sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonate is CNS(=O)(=O)c1cc(O)c2c(S(=O)(=O)[O-])cc(S(=O)(=O)NC)cc2c1.[Na+].
What is the InChIKey of sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonate?
The InChIKey is RQFGHDHIQRSEJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14N2O8S3.Na/c1-13-23(16,17)8-3-7-4-9(24(18,19)14-2)6-11(25(20,21)22)12(7)10(15)5-8;/h3-6,13-15H,1-2H3,(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonate?
sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonate has a molecular weight of 432.43 g/mol, XLogP of -3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonate is sourced from PubChem (CID 23689885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).