sodium (N-methylanilino)methanesulfonic acid

C8H11NNaO3S+ — CID 54599299

IUPACsodium (N-methylanilino)methanesulfonic acid
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
InChIKeyXIDHWXUDYZMZID-UHFFFAOYSA-N
MW224.24 g/mol
LogP-2.03
Rot. Bonds3

About sodium (N-methylanilino)methanesulfonic acid

sodium (N-methylanilino)methanesulfonic acid (PubChem CID 54599299) has the molecular formula C8H11NNaO3S+ and a molecular weight of 224.24 g/mol. Its IUPAC name is sodium (N-methylanilino)methanesulfonic acid.

Molecular Properties

Compound Namesodium (N-methylanilino)methanesulfonic acid
PubChem CID54599299
Molecular FormulaC8H11NNaO3S+
Molecular Weight224.24 g/mol
Exact Mass224.04
IUPAC Namesodium (N-methylanilino)methanesulfonic acid
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
InChIKeyXIDHWXUDYZMZID-UHFFFAOYSA-N
XLogP-2.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 5-2.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(N,N-diethylaniline);sulfuric acid;hydrate
CID 174461445
carbanide;N,N'-dimethyl-N,N'-diphenylethane-1,2-diamine;palladium
CID 22967947
(2R)-1-(N-methylanilino)propan-2-ol
CID 39236034
sodium N-methyl-N-phenylsulfamate
CID 23690703
(N-(4,6-dichloro-1,3,5-triazin-2-yl)anilino)methanesulfonic acid
CID 14951685
N-methyl-3-methylsulfonyl-2-oxo-N-phenylpropanamide
CID 67934309
1-(2-hydroxyphenyl)-3-(N-methylanilino)propan-2-one
CID 159401100
(2S)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253745
(2R)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253746
2-[methyl(phenyl)sulfamoyl]acetic acid
CID 28773465
sodium;chloro(phenyl)sulfamic acid;hydride
CID 173461360
3,3,3-trifluoro-2-[3-(N-methylanilino)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384386

Frequently Asked Questions

What is the IUPAC name of sodium (N-methylanilino)methanesulfonic acid?
The IUPAC name of sodium (N-methylanilino)methanesulfonic acid (CID 54599299) is sodium (N-methylanilino)methanesulfonic acid.
What is the SMILES notation for sodium (N-methylanilino)methanesulfonic acid?
The canonical SMILES for sodium (N-methylanilino)methanesulfonic acid is CN(CS(=O)(=O)O)c1ccccc1.[Na+].
What is the InChIKey of sodium (N-methylanilino)methanesulfonic acid?
The InChIKey is XIDHWXUDYZMZID-UHFFFAOYSA-N. 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.
What are the key properties of sodium (N-methylanilino)methanesulfonic acid?
sodium (N-methylanilino)methanesulfonic acid has a molecular weight of 224.24 g/mol, XLogP of -2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (N-methylanilino)methanesulfonic acid is sourced from PubChem (CID 54599299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).