2-carbamoyl-1-(2-methylphenyl)prop-2-ene-1-sulfonic acid

C11H13NO4S — CID 87523296

IUPAC2-carbamoyl-1-(2-methylphenyl)prop-2-ene-1-sulfonic acid
SMILESC=C(C(N)=O)C(c1ccccc1C)S(=O)(=O)O
InChIInChI=1S/C11H13NO4S/c1-7-5-3-4-6-9(7)10(17(14,15)16)8(2)11(12)13/h3-6,10H,2H2,1H3,(H2,12,13)(H,14,15,16)
InChIKeyHBRZBNFUBFMNCY-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.97
Rot. Bonds4

About 2-carbamoyl-1-(2-methylphenyl)prop-2-ene-1-sulfonic acid

2-carbamoyl-1-(2-methylphenyl)prop-2-ene-1-sulfonic acid (PubChem CID 87523296) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-carbamoyl-1-(2-methylphenyl)prop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name2-carbamoyl-1-(2-methylphenyl)prop-2-ene-1-sulfonic acid
PubChem CID87523296
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name2-carbamoyl-1-(2-methylphenyl)prop-2-ene-1-sulfonic acid
SMILESC=C(C(N)=O)C(c1ccccc1C)S(=O)(=O)O
InChIInChI=1S/C11H13NO4S/c1-7-5-3-4-6-9(7)10(17(14,15)16)8(2)11(12)13/h3-6,10H,2H2,1H3,(H2,12,13)(H,14,15,16)
InChIKeyHBRZBNFUBFMNCY-UHFFFAOYSA-N
XLogP0.97
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.97
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-carbamoyl-1-(2-methylphenyl)prop-2-ene-1-sulfonic acid?
The IUPAC name of 2-carbamoyl-1-(2-methylphenyl)prop-2-ene-1-sulfonic acid (CID 87523296) is 2-carbamoyl-1-(2-methylphenyl)prop-2-ene-1-sulfonic acid.
What is the SMILES notation for 2-carbamoyl-1-(2-methylphenyl)prop-2-ene-1-sulfonic acid?
The canonical SMILES for 2-carbamoyl-1-(2-methylphenyl)prop-2-ene-1-sulfonic acid is C=C(C(N)=O)C(c1ccccc1C)S(=O)(=O)O.
What is the InChIKey of 2-carbamoyl-1-(2-methylphenyl)prop-2-ene-1-sulfonic acid?
The InChIKey is HBRZBNFUBFMNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-7-5-3-4-6-9(7)10(17(14,15)16)8(2)11(12)13/h3-6,10H,2H2,1H3,(H2,12,13)(H,14,15,16).
What are the key properties of 2-carbamoyl-1-(2-methylphenyl)prop-2-ene-1-sulfonic acid?
2-carbamoyl-1-(2-methylphenyl)prop-2-ene-1-sulfonic acid has a molecular weight of 255.29 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-1-(2-methylphenyl)prop-2-ene-1-sulfonic acid is sourced from PubChem (CID 87523296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).