3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride

C11H11ClF2O3S — CID 82921324

IUPAC3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
SMILESCC(C)=CCOc1c(F)cc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C11H11ClF2O3S/c1-7(2)3-4-17-11-9(13)5-8(6-10(11)14)18(12,15)16/h3,5-6H,4H2,1-2H3
InChIKeyAVPZOKDGJWTHGQ-UHFFFAOYSA-N
MW296.72 g/mol
LogP3.24
Rot. Bonds4

About 3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride

3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride (PubChem CID 82921324) has the molecular formula C11H11ClF2O3S and a molecular weight of 296.72 g/mol. Its IUPAC name is 3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
PubChem CID82921324
Molecular FormulaC11H11ClF2O3S
Molecular Weight296.72 g/mol
Exact Mass296.01
IUPAC Name3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
SMILESCC(C)=CCOc1c(F)cc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C11H11ClF2O3S/c1-7(2)3-4-17-11-9(13)5-8(6-10(11)14)18(12,15)16/h3,5-6H,4H2,1-2H3
InChIKeyAVPZOKDGJWTHGQ-UHFFFAOYSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.72
LogP ≤ 53.24
H-Bond Donors ≤ 50
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-(3-chloro-2-methylprop-2-enoxy)-3,5-difluorobenzenesulfonyl chloride
CID 106437252
3,5-difluoro-4-(2-methylidenebutoxy)benzenesulfonyl chloride
CID 82921830
3-(4-chlorosulfonyl-2,6-difluorophenoxy)propanoic acid
CID 81268857
4-(2-ethylbutoxy)-3,5-difluorobenzenesulfonyl chloride
CID 82927491
3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82915908
3-methyl-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82918022
3-fluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide
CID 82921786
4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorobenzenesulfonyl chloride
CID 82921031
4-[3-(ethylamino)-3-oxopropoxy]-3,5-difluorobenzenesulfonyl chloride
CID 82921179
methyl 2-(4-chlorosulfonyl-2,6-difluorophenoxy)acetate;methyl 2-(2,6-difluoro-4-sulfanylphenoxy)acetate
CID 161085130
N-[[3,5-difluoro-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-2-amine
CID 79891870

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride?
The IUPAC name of 3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride (CID 82921324) is 3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride?
The canonical SMILES for 3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride is CC(C)=CCOc1c(F)cc(S(=O)(=O)Cl)cc1F.
What is the InChIKey of 3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride?
The InChIKey is AVPZOKDGJWTHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O3S/c1-7(2)3-4-17-11-9(13)5-8(6-10(11)14)18(12,15)16/h3,5-6H,4H2,1-2H3.
What are the key properties of 3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride?
3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride has a molecular weight of 296.72 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride is sourced from PubChem (CID 82921324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).