sodium 5-(methanesulfonamido)-1-methylsulfonyloxynaphthalene-2-sulfonate

C12H12NNaO8S3 — CID 23692291

IUPACsodium 5-(methanesulfonamido)-1-methylsulfonyloxynaphthalene-2-sulfonate
SMILESCS(=O)(=O)Nc1cccc2c(OS(C)(=O)=O)c(S(=O)(=O)[O-])ccc12.[Na+]
InChIInChI=1S/C12H13NO8S3.Na/c1-22(14,15)13-10-5-3-4-9-8(10)6-7-11(24(18,19)20)12(9)21-23(2,16)17;/h3-7,13H,1-2H3,(H,18,19,20);/q;+1/p-1
InChIKeyDLZRAKGXWVKRGU-UHFFFAOYSA-M
MW417.42 g/mol
LogP-2.54
Rot. Bonds5

About sodium 5-(methanesulfonamido)-1-methylsulfonyloxynaphthalene-2-sulfonate

sodium 5-(methanesulfonamido)-1-methylsulfonyloxynaphthalene-2-sulfonate (PubChem CID 23692291) has the molecular formula C12H12NNaO8S3 and a molecular weight of 417.42 g/mol. Its IUPAC name is sodium 5-(methanesulfonamido)-1-methylsulfonyloxynaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 5-(methanesulfonamido)-1-methylsulfonyloxynaphthalene-2-sulfonate
PubChem CID23692291
Molecular FormulaC12H12NNaO8S3
Molecular Weight417.42 g/mol
Exact Mass416.96
IUPAC Namesodium 5-(methanesulfonamido)-1-methylsulfonyloxynaphthalene-2-sulfonate
SMILESCS(=O)(=O)Nc1cccc2c(OS(C)(=O)=O)c(S(=O)(=O)[O-])ccc12.[Na+]
InChIInChI=1S/C12H13NO8S3.Na/c1-22(14,15)13-10-5-3-4-9-8(10)6-7-11(24(18,19)20)12(9)21-23(2,16)17;/h3-7,13H,1-2H3,(H,18,19,20);/q;+1/p-1
InChIKeyDLZRAKGXWVKRGU-UHFFFAOYSA-M
XLogP-2.54
TPSA146.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 5-2.54
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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Frequently Asked Questions

What is the IUPAC name of sodium 5-(methanesulfonamido)-1-methylsulfonyloxynaphthalene-2-sulfonate?
The IUPAC name of sodium 5-(methanesulfonamido)-1-methylsulfonyloxynaphthalene-2-sulfonate (CID 23692291) is sodium 5-(methanesulfonamido)-1-methylsulfonyloxynaphthalene-2-sulfonate.
What is the SMILES notation for sodium 5-(methanesulfonamido)-1-methylsulfonyloxynaphthalene-2-sulfonate?
The canonical SMILES for sodium 5-(methanesulfonamido)-1-methylsulfonyloxynaphthalene-2-sulfonate is CS(=O)(=O)Nc1cccc2c(OS(C)(=O)=O)c(S(=O)(=O)[O-])ccc12.[Na+].
What is the InChIKey of sodium 5-(methanesulfonamido)-1-methylsulfonyloxynaphthalene-2-sulfonate?
The InChIKey is DLZRAKGXWVKRGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13NO8S3.Na/c1-22(14,15)13-10-5-3-4-9-8(10)6-7-11(24(18,19)20)12(9)21-23(2,16)17;/h3-7,13H,1-2H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 5-(methanesulfonamido)-1-methylsulfonyloxynaphthalene-2-sulfonate?
sodium 5-(methanesulfonamido)-1-methylsulfonyloxynaphthalene-2-sulfonate has a molecular weight of 417.42 g/mol, XLogP of -2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(methanesulfonamido)-1-methylsulfonyloxynaphthalene-2-sulfonate is sourced from PubChem (CID 23692291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).