sodium (N-methylanilino)methanesulfonate

C8H10NNaO3S — CID 23665438

IUPACsodium (N-methylanilino)methanesulfonate
SMILESCN(CS(=O)(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C8H11NO3S.Na/c1-9(7-13(10,11)12)8-5-3-2-4-6-8;/h2-6H,7H2,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyXIDHWXUDYZMZID-UHFFFAOYSA-M
MW223.23 g/mol
LogP-2.37
Rot. Bonds3

About sodium (N-methylanilino)methanesulfonate

sodium (N-methylanilino)methanesulfonate (PubChem CID 23665438) has the molecular formula C8H10NNaO3S and a molecular weight of 223.23 g/mol. Its IUPAC name is sodium (N-methylanilino)methanesulfonate.

Molecular Properties

Compound Namesodium (N-methylanilino)methanesulfonate
PubChem CID23665438
Molecular FormulaC8H10NNaO3S
Molecular Weight223.23 g/mol
Exact Mass223.03
IUPAC Namesodium (N-methylanilino)methanesulfonate
SMILESCN(CS(=O)(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C8H11NO3S.Na/c1-9(7-13(10,11)12)8-5-3-2-4-6-8;/h2-6H,7H2,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyXIDHWXUDYZMZID-UHFFFAOYSA-M
XLogP-2.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-2.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (N-methylanilino)methanesulfonate?
The IUPAC name of sodium (N-methylanilino)methanesulfonate (CID 23665438) is sodium (N-methylanilino)methanesulfonate.
What is the SMILES notation for sodium (N-methylanilino)methanesulfonate?
The canonical SMILES for sodium (N-methylanilino)methanesulfonate is CN(CS(=O)(=O)[O-])c1ccccc1.[Na+].
What is the InChIKey of sodium (N-methylanilino)methanesulfonate?
The InChIKey is XIDHWXUDYZMZID-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11NO3S.Na/c1-9(7-13(10,11)12)8-5-3-2-4-6-8;/h2-6H,7H2,1H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium (N-methylanilino)methanesulfonate?
sodium (N-methylanilino)methanesulfonate has a molecular weight of 223.23 g/mol, XLogP of -2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (N-methylanilino)methanesulfonate is sourced from PubChem (CID 23665438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).