2-(2-carbamoylprop-2-enyl)benzenesulfonic acid

C10H11NO4S — CID 18977856

IUPAC2-(2-carbamoylprop-2-enyl)benzenesulfonic acid
SMILESC=C(Cc1ccccc1S(=O)(=O)O)C(N)=O
InChIInChI=1S/C10H11NO4S/c1-7(10(11)12)6-8-4-2-3-5-9(8)16(13,14)15/h2-5H,1,6H2,(H2,11,12)(H,13,14,15)
InChIKeyBZEJDMBZNSNGEK-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.52
Rot. Bonds4

About 2-(2-carbamoylprop-2-enyl)benzenesulfonic acid

2-(2-carbamoylprop-2-enyl)benzenesulfonic acid (PubChem CID 18977856) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 2-(2-carbamoylprop-2-enyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(2-carbamoylprop-2-enyl)benzenesulfonic acid
PubChem CID18977856
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name2-(2-carbamoylprop-2-enyl)benzenesulfonic acid
SMILESC=C(Cc1ccccc1S(=O)(=O)O)C(N)=O
InChIInChI=1S/C10H11NO4S/c1-7(10(11)12)6-8-4-2-3-5-9(8)16(13,14)15/h2-5H,1,6H2,(H2,11,12)(H,13,14,15)
InChIKeyBZEJDMBZNSNGEK-UHFFFAOYSA-N
XLogP0.52
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-(2-carbamoylprop-2-enyl)benzenesulfonic acid?
The IUPAC name of 2-(2-carbamoylprop-2-enyl)benzenesulfonic acid (CID 18977856) is 2-(2-carbamoylprop-2-enyl)benzenesulfonic acid.
What is the SMILES notation for 2-(2-carbamoylprop-2-enyl)benzenesulfonic acid?
The canonical SMILES for 2-(2-carbamoylprop-2-enyl)benzenesulfonic acid is C=C(Cc1ccccc1S(=O)(=O)O)C(N)=O.
What is the InChIKey of 2-(2-carbamoylprop-2-enyl)benzenesulfonic acid?
The InChIKey is BZEJDMBZNSNGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-7(10(11)12)6-8-4-2-3-5-9(8)16(13,14)15/h2-5H,1,6H2,(H2,11,12)(H,13,14,15).
What are the key properties of 2-(2-carbamoylprop-2-enyl)benzenesulfonic acid?
2-(2-carbamoylprop-2-enyl)benzenesulfonic acid has a molecular weight of 241.27 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamoylprop-2-enyl)benzenesulfonic acid is sourced from PubChem (CID 18977856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).