2-(2-ethyl-6-methylanilino)-2-oxoethanesulfonic acid

C11H15NO4S — CID 71312480

IUPAC2-(2-ethyl-6-methylanilino)-2-oxoethanesulfonic acid
SMILESCCc1cccc(C)c1NC(=O)CS(=O)(=O)O
InChIInChI=1S/C11H15NO4S/c1-3-9-6-4-5-8(2)11(9)12-10(13)7-17(14,15)16/h4-6H,3,7H2,1-2H3,(H,12,13)(H,14,15,16)
InChIKeyQPVPJECIHVSBLZ-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.38
Rot. Bonds4

About 2-(2-ethyl-6-methylanilino)-2-oxoethanesulfonic acid

2-(2-ethyl-6-methylanilino)-2-oxoethanesulfonic acid (PubChem CID 71312480) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-(2-ethyl-6-methylanilino)-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(2-ethyl-6-methylanilino)-2-oxoethanesulfonic acid
PubChem CID71312480
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-(2-ethyl-6-methylanilino)-2-oxoethanesulfonic acid
SMILESCCc1cccc(C)c1NC(=O)CS(=O)(=O)O
InChIInChI=1S/C11H15NO4S/c1-3-9-6-4-5-8(2)11(9)12-10(13)7-17(14,15)16/h4-6H,3,7H2,1-2H3,(H,12,13)(H,14,15,16)
InChIKeyQPVPJECIHVSBLZ-UHFFFAOYSA-N
XLogP1.38
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(2-ethyl-6-methylanilino)-2-oxoethanesulfonic acid?
The IUPAC name of 2-(2-ethyl-6-methylanilino)-2-oxoethanesulfonic acid (CID 71312480) is 2-(2-ethyl-6-methylanilino)-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(2-ethyl-6-methylanilino)-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(2-ethyl-6-methylanilino)-2-oxoethanesulfonic acid is CCc1cccc(C)c1NC(=O)CS(=O)(=O)O.
What is the InChIKey of 2-(2-ethyl-6-methylanilino)-2-oxoethanesulfonic acid?
The InChIKey is QPVPJECIHVSBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-3-9-6-4-5-8(2)11(9)12-10(13)7-17(14,15)16/h4-6H,3,7H2,1-2H3,(H,12,13)(H,14,15,16).
What are the key properties of 2-(2-ethyl-6-methylanilino)-2-oxoethanesulfonic acid?
2-(2-ethyl-6-methylanilino)-2-oxoethanesulfonic acid has a molecular weight of 257.31 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-6-methylanilino)-2-oxoethanesulfonic acid is sourced from PubChem (CID 71312480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).