5-bromo-2-fluoro-4-hept-6-enoxybenzenesulfonamide

C13H17BrFNO3S — CID 107007701

IUPAC5-bromo-2-fluoro-4-hept-6-enoxybenzenesulfonamide
SMILESC=CCCCCCOc1cc(F)c(S(N)(=O)=O)cc1Br
InChIInChI=1S/C13H17BrFNO3S/c1-2-3-4-5-6-7-19-12-9-11(15)13(8-10(12)14)20(16,17)18/h2,8-9H,1,3-7H2,(H2,16,17,18)
InChIKeySJNHTQWSMZJVCA-UHFFFAOYSA-N
MW366.25 g/mol
LogP3.36
Rot. Bonds8

About 5-bromo-2-fluoro-4-hept-6-enoxybenzenesulfonamide

5-bromo-2-fluoro-4-hept-6-enoxybenzenesulfonamide (PubChem CID 107007701) has the molecular formula C13H17BrFNO3S and a molecular weight of 366.25 g/mol. Its IUPAC name is 5-bromo-2-fluoro-4-hept-6-enoxybenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-fluoro-4-hept-6-enoxybenzenesulfonamide
PubChem CID107007701
Molecular FormulaC13H17BrFNO3S
Molecular Weight366.25 g/mol
Exact Mass365.01
IUPAC Name5-bromo-2-fluoro-4-hept-6-enoxybenzenesulfonamide
SMILESC=CCCCCCOc1cc(F)c(S(N)(=O)=O)cc1Br
InChIInChI=1S/C13H17BrFNO3S/c1-2-3-4-5-6-7-19-12-9-11(15)13(8-10(12)14)20(16,17)18/h2,8-9H,1,3-7H2,(H2,16,17,18)
InChIKeySJNHTQWSMZJVCA-UHFFFAOYSA-N
XLogP3.36
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-4-hept-6-enoxybenzenesulfonamide?
The IUPAC name of 5-bromo-2-fluoro-4-hept-6-enoxybenzenesulfonamide (CID 107007701) is 5-bromo-2-fluoro-4-hept-6-enoxybenzenesulfonamide.
What is the SMILES notation for 5-bromo-2-fluoro-4-hept-6-enoxybenzenesulfonamide?
The canonical SMILES for 5-bromo-2-fluoro-4-hept-6-enoxybenzenesulfonamide is C=CCCCCCOc1cc(F)c(S(N)(=O)=O)cc1Br.
What is the InChIKey of 5-bromo-2-fluoro-4-hept-6-enoxybenzenesulfonamide?
The InChIKey is SJNHTQWSMZJVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO3S/c1-2-3-4-5-6-7-19-12-9-11(15)13(8-10(12)14)20(16,17)18/h2,8-9H,1,3-7H2,(H2,16,17,18).
What are the key properties of 5-bromo-2-fluoro-4-hept-6-enoxybenzenesulfonamide?
5-bromo-2-fluoro-4-hept-6-enoxybenzenesulfonamide has a molecular weight of 366.25 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-4-hept-6-enoxybenzenesulfonamide is sourced from PubChem (CID 107007701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).