3-fluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide

C11H14FNO3S — CID 82921786

IUPAC3-fluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide
SMILESCC(C)=CCOc1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C11H14FNO3S/c1-8(2)5-6-16-11-4-3-9(7-10(11)12)17(13,14)15/h3-5,7H,6H2,1-2H3,(H2,13,14,15)
InChIKeyBQQMUTGIDMOUNS-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.82
Rot. Bonds4

About 3-fluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide

3-fluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide (PubChem CID 82921786) has the molecular formula C11H14FNO3S and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-fluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide
PubChem CID82921786
Molecular FormulaC11H14FNO3S
Molecular Weight259.30 g/mol
Exact Mass259.07
IUPAC Name3-fluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide
SMILESCC(C)=CCOc1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C11H14FNO3S/c1-8(2)5-6-16-11-4-3-9(7-10(11)12)17(13,14)15/h3-5,7H,6H2,1-2H3,(H2,13,14,15)
InChIKeyBQQMUTGIDMOUNS-UHFFFAOYSA-N
XLogP1.82
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide
CID 82918852
4-ethoxy-3-fluorobenzenesulfonamide
CID 43164444
4-(2-ethoxyethoxy)-3-fluorobenzenesulfonamide
CID 43457341
3-fluoro-4-(3-fluoropropoxy)benzenesulfonamide
CID 81113749
4-[2-(dimethylamino)ethoxy]-3-fluorobenzenesulfonamide
CID 82921210
3-fluoro-4-octoxybenzenesulfonamide
CID 43342399
N-carbamoyl-2-(2-fluoro-4-sulfamoylphenoxy)acetamide
CID 82920985
3-fluoro-4-(2-propan-2-yloxyethoxy)benzenesulfonamide
CID 61485134
3-methyl-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82918022
3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82915908
5-fluoro-2-(3-methylbut-2-enoxy)benzaldehyde
CID 91619201
3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82921324

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide (CID 82921786) is 3-fluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide is CC(C)=CCOc1ccc(S(N)(=O)=O)cc1F.
What is the InChIKey of 3-fluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide?
The InChIKey is BQQMUTGIDMOUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3S/c1-8(2)5-6-16-11-4-3-9(7-10(11)12)17(13,14)15/h3-5,7H,6H2,1-2H3,(H2,13,14,15).
What are the key properties of 3-fluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide?
3-fluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide has a molecular weight of 259.30 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide is sourced from PubChem (CID 82921786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).