2-(but-3-enylcarbamoyl)benzenesulfinic acid

C11H13NO3S — CID 166075138

IUPAC2-(but-3-enylcarbamoyl)benzenesulfinic acid
SMILESC=CCCNC(=O)c1ccccc1S(=O)O
InChIInChI=1S/C11H13NO3S/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)16(14)15/h2,4-7H,1,3,8H2,(H,12,13)(H,14,15)
InChIKeyCTWUBSJARGBLMC-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.57
Rot. Bonds5

About 2-(but-3-enylcarbamoyl)benzenesulfinic acid

2-(but-3-enylcarbamoyl)benzenesulfinic acid (PubChem CID 166075138) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-(but-3-enylcarbamoyl)benzenesulfinic acid.

Molecular Properties

Compound Name2-(but-3-enylcarbamoyl)benzenesulfinic acid
PubChem CID166075138
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-(but-3-enylcarbamoyl)benzenesulfinic acid
SMILESC=CCCNC(=O)c1ccccc1S(=O)O
InChIInChI=1S/C11H13NO3S/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)16(14)15/h2,4-7H,1,3,8H2,(H,12,13)(H,14,15)
InChIKeyCTWUBSJARGBLMC-UHFFFAOYSA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(but-3-enylcarbamoyl)benzenesulfinic acid?
The IUPAC name of 2-(but-3-enylcarbamoyl)benzenesulfinic acid (CID 166075138) is 2-(but-3-enylcarbamoyl)benzenesulfinic acid.
What is the SMILES notation for 2-(but-3-enylcarbamoyl)benzenesulfinic acid?
The canonical SMILES for 2-(but-3-enylcarbamoyl)benzenesulfinic acid is C=CCCNC(=O)c1ccccc1S(=O)O.
What is the InChIKey of 2-(but-3-enylcarbamoyl)benzenesulfinic acid?
The InChIKey is CTWUBSJARGBLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)16(14)15/h2,4-7H,1,3,8H2,(H,12,13)(H,14,15).
What are the key properties of 2-(but-3-enylcarbamoyl)benzenesulfinic acid?
2-(but-3-enylcarbamoyl)benzenesulfinic acid has a molecular weight of 239.30 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-enylcarbamoyl)benzenesulfinic acid is sourced from PubChem (CID 166075138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).