(2,5-dimethylanilino) methanesulfonate

C9H13NO3S — CID 174513773

IUPAC(2,5-dimethylanilino) methanesulfonate
SMILESCc1ccc(C)c(NOS(C)(=O)=O)c1
InChIInChI=1S/C9H13NO3S/c1-7-4-5-8(2)9(6-7)10-13-14(3,11)12/h4-6,10H,1-3H3
InChIKeyUFIBNKVTOFKGBV-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.61
Rot. Bonds3

About (2,5-dimethylanilino) methanesulfonate

(2,5-dimethylanilino) methanesulfonate (PubChem CID 174513773) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is (2,5-dimethylanilino) methanesulfonate.

Molecular Properties

Compound Name(2,5-dimethylanilino) methanesulfonate
PubChem CID174513773
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name(2,5-dimethylanilino) methanesulfonate
SMILESCc1ccc(C)c(NOS(C)(=O)=O)c1
InChIInChI=1S/C9H13NO3S/c1-7-4-5-8(2)9(6-7)10-13-14(3,11)12/h4-6,10H,1-3H3
InChIKeyUFIBNKVTOFKGBV-UHFFFAOYSA-N
XLogP1.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylanilino) methanesulfonate?
The IUPAC name of (2,5-dimethylanilino) methanesulfonate (CID 174513773) is (2,5-dimethylanilino) methanesulfonate.
What is the SMILES notation for (2,5-dimethylanilino) methanesulfonate?
The canonical SMILES for (2,5-dimethylanilino) methanesulfonate is Cc1ccc(C)c(NOS(C)(=O)=O)c1.
What is the InChIKey of (2,5-dimethylanilino) methanesulfonate?
The InChIKey is UFIBNKVTOFKGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-7-4-5-8(2)9(6-7)10-13-14(3,11)12/h4-6,10H,1-3H3.
What are the key properties of (2,5-dimethylanilino) methanesulfonate?
(2,5-dimethylanilino) methanesulfonate has a molecular weight of 215.27 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylanilino) methanesulfonate is sourced from PubChem (CID 174513773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).