(2-methylanilino)methanesulfonate

C8H10NO3S- — CID 5093155

IUPAC(2-methylanilino)methanesulfonate
SMILESCc1ccccc1NCS(=O)(=O)[O-]
InChIInChI=1S/C8H11NO3S/c1-7-4-2-3-5-8(7)9-6-13(10,11)12/h2-5,9H,6H2,1H3,(H,10,11,12)/p-1
InChIKeyHFFSVWNRHLTGLV-UHFFFAOYSA-M
MW200.24 g/mol
LogP0.91
Rot. Bonds3

About (2-methylanilino)methanesulfonate

(2-methylanilino)methanesulfonate (PubChem CID 5093155) has the molecular formula C8H10NO3S- and a molecular weight of 200.24 g/mol. Its IUPAC name is (2-methylanilino)methanesulfonate.

Molecular Properties

Compound Name(2-methylanilino)methanesulfonate
PubChem CID5093155
Molecular FormulaC8H10NO3S-
Molecular Weight200.24 g/mol
Exact Mass200.04
IUPAC Name(2-methylanilino)methanesulfonate
SMILESCc1ccccc1NCS(=O)(=O)[O-]
InChIInChI=1S/C8H11NO3S/c1-7-4-2-3-5-8(7)9-6-13(10,11)12/h2-5,9H,6H2,1H3,(H,10,11,12)/p-1
InChIKeyHFFSVWNRHLTGLV-UHFFFAOYSA-M
XLogP0.91
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-hydroxy-3-(2-methylanilino)propane-1-sulfonate
CID 23689673
CID 175798397
CID 175798397
N,N'-bis(2-methylphenyl)-1-nitromethanedisulfonamide
CID 90121515
2-(2-methylanilino)acetonitrile
CID 28018
N',N'-diamino-N-(2-methylphenyl)ethane-1,2-diamine
CID 141424845
4-[(2-methylanilino)methyl]benzene-1,3-disulfonic acid
CID 87416510
2-methyl-N-[methylidene-(2-methylphenyl)-oxo-λ6-sulfanyl]aniline
CID 143467625
ethane;N-(2-methylphenyl)methanesulfonamide;molecular hydrogen
CID 143063933
N'-(2-methylphenyl)-N-phenylmethanediamine
CID 14173164
sodium;hydride;N-(2-methylphenyl)methanesulfonamide
CID 173445438
(2-methylphenyl)sulfamic acid;hydrochloride
CID 174841873
4-(2-methylanilino)benzenesulfonic acid
CID 53426443

Frequently Asked Questions

What is the IUPAC name of (2-methylanilino)methanesulfonate?
The IUPAC name of (2-methylanilino)methanesulfonate (CID 5093155) is (2-methylanilino)methanesulfonate.
What is the SMILES notation for (2-methylanilino)methanesulfonate?
The canonical SMILES for (2-methylanilino)methanesulfonate is Cc1ccccc1NCS(=O)(=O)[O-].
What is the InChIKey of (2-methylanilino)methanesulfonate?
The InChIKey is HFFSVWNRHLTGLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11NO3S/c1-7-4-2-3-5-8(7)9-6-13(10,11)12/h2-5,9H,6H2,1H3,(H,10,11,12)/p-1.
What are the key properties of (2-methylanilino)methanesulfonate?
(2-methylanilino)methanesulfonate has a molecular weight of 200.24 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylanilino)methanesulfonate is sourced from PubChem (CID 5093155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).