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

C12H14N2NaO8S3+ — CID 126465860

IUPACsodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonic acid
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
InChIKeyRQFGHDHIQRSEJT-UHFFFAOYSA-N
MW433.44 g/mol
LogP-3.39
Rot. Bonds5

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

sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonic acid (PubChem CID 126465860) has the molecular formula C12H14N2NaO8S3+ and a molecular weight of 433.44 g/mol. Its IUPAC name is sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Namesodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonic acid
PubChem CID126465860
Molecular FormulaC12H14N2NaO8S3+
Molecular Weight433.44 g/mol
Exact Mass432.98
IUPAC Namesodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonic acid
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
InChIKeyRQFGHDHIQRSEJT-UHFFFAOYSA-N
XLogP-3.39
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 5-3.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonate
CID 23689885
8-hydroxy-1-N,6-N-dimethylnaphthalene-1,6-disulfonamide
CID 762871
disodium;4,5-dihydroxynaphthalene-2,7-disulfonic acid;hydride
CID 173012475
Chromotropic acid sodium salt
CID 88518702
8-hydroxynaphthalene-1,3,6-trisulfonamide
CID 51056626
4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid
CID 23320334
6-ethyl-8-(methylamino)naphthalene-1,3-disulfonic acid
CID 18343811
4,5,7-trihydroxynaphthalene-2-sulfonic acid
CID 82254474
sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride
CID 172995228
sodium 8-nitronaphthalene-1,3,6-trisulfonic acid
CID 54609415
CID 173398336
CID 173398336
5-(butylsulfamoyl)-4-hydroxynaphthalene-2-sulfonic acid
CID 54193730

Frequently Asked Questions

What is the IUPAC name of sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonic acid?
The IUPAC name of sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonic acid (CID 126465860) is sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonic acid.
What is the SMILES notation for sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonic acid?
The canonical SMILES for sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonic acid 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-sulfonic acid?
The InChIKey is RQFGHDHIQRSEJT-UHFFFAOYSA-N. 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.
What are the key properties of sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonic acid?
sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonic acid has a molecular weight of 433.44 g/mol, XLogP of -3.39, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 126465860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).