2-ethylaniline;sulfuric acid

C8H13NO4S — CID 67820112

IUPAC2-ethylaniline;sulfuric acid
SMILESCCc1ccccc1N.O=S(=O)(O)O
InChIInChI=1S/C8H11N.H2O4S/c1-2-7-5-3-4-6-8(7)9;1-5(2,3)4/h3-6H,2,9H2,1H3;(H2,1,2,3,4)
InChIKeyQYFRSOKOPRUOIG-UHFFFAOYSA-N
MW219.26 g/mol
LogP1.18
Rot. Bonds1

About 2-ethylaniline;sulfuric acid

2-ethylaniline;sulfuric acid (PubChem CID 67820112) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is 2-ethylaniline;sulfuric acid.

Molecular Properties

Compound Name2-ethylaniline;sulfuric acid
PubChem CID67820112
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Name2-ethylaniline;sulfuric acid
SMILESCCc1ccccc1N.O=S(=O)(O)O
InChIInChI=1S/C8H11N.H2O4S/c1-2-7-5-3-4-6-8(7)9;1-5(2,3)4/h3-6H,2,9H2,1H3;(H2,1,2,3,4)
InChIKeyQYFRSOKOPRUOIG-UHFFFAOYSA-N
XLogP1.18
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylaniline;sulfuric acid?
The IUPAC name of 2-ethylaniline;sulfuric acid (CID 67820112) is 2-ethylaniline;sulfuric acid.
What is the SMILES notation for 2-ethylaniline;sulfuric acid?
The canonical SMILES for 2-ethylaniline;sulfuric acid is CCc1ccccc1N.O=S(=O)(O)O.
What is the InChIKey of 2-ethylaniline;sulfuric acid?
The InChIKey is QYFRSOKOPRUOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.H2O4S/c1-2-7-5-3-4-6-8(7)9;1-5(2,3)4/h3-6H,2,9H2,1H3;(H2,1,2,3,4).
What are the key properties of 2-ethylaniline;sulfuric acid?
2-ethylaniline;sulfuric acid has a molecular weight of 219.26 g/mol, XLogP of 1.18, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylaniline;sulfuric acid is sourced from PubChem (CID 67820112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).