2-phenyl-2-(prop-2-enoylamino)propane-1-sulfonic acid

C12H15NO4S — CID 14008315

IUPAC2-phenyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(C)(CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c1-3-11(14)13-12(2,9-18(15,16)17)10-7-5-4-6-8-10/h3-8H,1,9H2,2H3,(H,13,14)(H,15,16,17)
InChIKeyNRVQUYCYEAKQIF-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.09
Rot. Bonds5

About 2-phenyl-2-(prop-2-enoylamino)propane-1-sulfonic acid

2-phenyl-2-(prop-2-enoylamino)propane-1-sulfonic acid (PubChem CID 14008315) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-phenyl-2-(prop-2-enoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-phenyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
PubChem CID14008315
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-phenyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(C)(CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c1-3-11(14)13-12(2,9-18(15,16)17)10-7-5-4-6-8-10/h3-8H,1,9H2,2H3,(H,13,14)(H,15,16,17)
InChIKeyNRVQUYCYEAKQIF-UHFFFAOYSA-N
XLogP1.09
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.09
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-phenyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The IUPAC name of 2-phenyl-2-(prop-2-enoylamino)propane-1-sulfonic acid (CID 14008315) is 2-phenyl-2-(prop-2-enoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 2-phenyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The canonical SMILES for 2-phenyl-2-(prop-2-enoylamino)propane-1-sulfonic acid is C=CC(=O)NC(C)(CS(=O)(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The InChIKey is NRVQUYCYEAKQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-3-11(14)13-12(2,9-18(15,16)17)10-7-5-4-6-8-10/h3-8H,1,9H2,2H3,(H,13,14)(H,15,16,17).
What are the key properties of 2-phenyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
2-phenyl-2-(prop-2-enoylamino)propane-1-sulfonic acid has a molecular weight of 269.32 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(prop-2-enoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 14008315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).