(N-methylanilino)methanesulfonate

C8H10NO3S- — CID 91896181

IUPAC(N-methylanilino)methanesulfonate
SMILESCN(CS(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C8H11NO3S/c1-9(7-13(10,11)12)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11,12)/p-1
InChIKeyXOGODJOZAUTXDH-UHFFFAOYSA-M
MW200.24 g/mol
LogP0.63
Rot. Bonds3

About (N-methylanilino)methanesulfonate

(N-methylanilino)methanesulfonate (PubChem CID 91896181) has the molecular formula C8H10NO3S- and a molecular weight of 200.24 g/mol. Its IUPAC name is (N-methylanilino)methanesulfonate.

Molecular Properties

Compound Name(N-methylanilino)methanesulfonate
PubChem CID91896181
Molecular FormulaC8H10NO3S-
Molecular Weight200.24 g/mol
Exact Mass200.04
IUPAC Name(N-methylanilino)methanesulfonate
SMILESCN(CS(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C8H11NO3S/c1-9(7-13(10,11)12)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11,12)/p-1
InChIKeyXOGODJOZAUTXDH-UHFFFAOYSA-M
XLogP0.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.63
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 (N-methylanilino)methanesulfonate?
The IUPAC name of (N-methylanilino)methanesulfonate (CID 91896181) is (N-methylanilino)methanesulfonate.
What is the SMILES notation for (N-methylanilino)methanesulfonate?
The canonical SMILES for (N-methylanilino)methanesulfonate is CN(CS(=O)(=O)[O-])c1ccccc1.
What is the InChIKey of (N-methylanilino)methanesulfonate?
The InChIKey is XOGODJOZAUTXDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11NO3S/c1-9(7-13(10,11)12)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11,12)/p-1.
What are the key properties of (N-methylanilino)methanesulfonate?
(N-methylanilino)methanesulfonate has a molecular weight of 200.24 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (N-methylanilino)methanesulfonate is sourced from PubChem (CID 91896181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).