N-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-ene-1-sulfonamide

C13H14BNO4S — CID 89121591

IUPACN-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-ene-1-sulfonamide
SMILESC=CCS(=O)(=O)Nc1ccc(B2OC(=C)C(=C)O2)cc1
InChIInChI=1S/C13H14BNO4S/c1-4-9-20(16,17)15-13-7-5-12(6-8-13)14-18-10(2)11(3)19-14/h4-8,15H,1-3,9H2
InChIKeyALLDSRISNUQAQA-UHFFFAOYSA-N
MW291.14 g/mol
LogP1.38
Rot. Bonds5

About N-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-ene-1-sulfonamide

N-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-ene-1-sulfonamide (PubChem CID 89121591) has the molecular formula C13H14BNO4S and a molecular weight of 291.14 g/mol. Its IUPAC name is N-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-ene-1-sulfonamide
PubChem CID89121591
Molecular FormulaC13H14BNO4S
Molecular Weight291.14 g/mol
Exact Mass291.07
IUPAC NameN-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-ene-1-sulfonamide
SMILESC=CCS(=O)(=O)Nc1ccc(B2OC(=C)C(=C)O2)cc1
InChIInChI=1S/C13H14BNO4S/c1-4-9-20(16,17)15-13-7-5-12(6-8-13)14-18-10(2)11(3)19-14/h4-8,15H,1-3,9H2
InChIKeyALLDSRISNUQAQA-UHFFFAOYSA-N
XLogP1.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-ene-1-sulfonamide?
The IUPAC name of N-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-ene-1-sulfonamide (CID 89121591) is N-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-ene-1-sulfonamide.
What is the SMILES notation for N-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-ene-1-sulfonamide?
The canonical SMILES for N-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-ene-1-sulfonamide is C=CCS(=O)(=O)Nc1ccc(B2OC(=C)C(=C)O2)cc1.
What is the InChIKey of N-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-ene-1-sulfonamide?
The InChIKey is ALLDSRISNUQAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BNO4S/c1-4-9-20(16,17)15-13-7-5-12(6-8-13)14-18-10(2)11(3)19-14/h4-8,15H,1-3,9H2.
What are the key properties of N-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-ene-1-sulfonamide?
N-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-ene-1-sulfonamide has a molecular weight of 291.14 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-ene-1-sulfonamide is sourced from PubChem (CID 89121591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).