4-(4,4-dimethylpent-2-ynoxy)-2,3-difluorobenzenesulfonyl chloride

C13H13ClF2O3S — CID 114189808

IUPAC4-(4,4-dimethylpent-2-ynoxy)-2,3-difluorobenzenesulfonyl chloride
SMILESCC(C)(C)C#CCOc1ccc(S(=O)(=O)Cl)c(F)c1F
InChIInChI=1S/C13H13ClF2O3S/c1-13(2,3)7-4-8-19-9-5-6-10(20(14,17)18)12(16)11(9)15/h5-6H,8H2,1-3H3
InChIKeyFMDYIAFUDNONKN-UHFFFAOYSA-N
MW322.76 g/mol
LogP3.32
Rot. Bonds3

About 4-(4,4-dimethylpent-2-ynoxy)-2,3-difluorobenzenesulfonyl chloride

4-(4,4-dimethylpent-2-ynoxy)-2,3-difluorobenzenesulfonyl chloride (PubChem CID 114189808) has the molecular formula C13H13ClF2O3S and a molecular weight of 322.76 g/mol. Its IUPAC name is 4-(4,4-dimethylpent-2-ynoxy)-2,3-difluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(4,4-dimethylpent-2-ynoxy)-2,3-difluorobenzenesulfonyl chloride
PubChem CID114189808
Molecular FormulaC13H13ClF2O3S
Molecular Weight322.76 g/mol
Exact Mass322.02
IUPAC Name4-(4,4-dimethylpent-2-ynoxy)-2,3-difluorobenzenesulfonyl chloride
SMILESCC(C)(C)C#CCOc1ccc(S(=O)(=O)Cl)c(F)c1F
InChIInChI=1S/C13H13ClF2O3S/c1-13(2,3)7-4-8-19-9-5-6-10(20(14,17)18)12(16)11(9)15/h5-6H,8H2,1-3H3
InChIKeyFMDYIAFUDNONKN-UHFFFAOYSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride
CID 63036585
2,3-difluoro-4-phenylmethoxybenzenesulfonyl chloride
CID 63036759
4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride
CID 172969626
4-[2-(carbamoylamino)-2-oxoethoxy]-2,3-difluorobenzenesulfonyl chloride
CID 82920937
2,3-difluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzenesulfonyl chloride
CID 103000433
2,3-difluoro-4-(2-pyridin-2-ylethoxy)benzenesulfonyl chloride
CID 82911549
3-ethoxy-2,4-difluorobenzenesulfonyl chloride
CID 86811459
3-chloro-4-(4,4-dimethylpent-2-ynoxy)benzoic acid
CID 114189744
2-fluoro-3,4-dimethoxybenzenesulfonyl chloride
CID 84708317
4-(3,5-dimethylcyclohexyl)oxy-2,3-difluorobenzenesulfonyl chloride
CID 64736683
2-fluoro-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969157
5-but-2-ynoxyquinoline-8-sulfonyl chloride
CID 103044649

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylpent-2-ynoxy)-2,3-difluorobenzenesulfonyl chloride?
The IUPAC name of 4-(4,4-dimethylpent-2-ynoxy)-2,3-difluorobenzenesulfonyl chloride (CID 114189808) is 4-(4,4-dimethylpent-2-ynoxy)-2,3-difluorobenzenesulfonyl chloride.
What is the SMILES notation for 4-(4,4-dimethylpent-2-ynoxy)-2,3-difluorobenzenesulfonyl chloride?
The canonical SMILES for 4-(4,4-dimethylpent-2-ynoxy)-2,3-difluorobenzenesulfonyl chloride is CC(C)(C)C#CCOc1ccc(S(=O)(=O)Cl)c(F)c1F.
What is the InChIKey of 4-(4,4-dimethylpent-2-ynoxy)-2,3-difluorobenzenesulfonyl chloride?
The InChIKey is FMDYIAFUDNONKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2O3S/c1-13(2,3)7-4-8-19-9-5-6-10(20(14,17)18)12(16)11(9)15/h5-6H,8H2,1-3H3.
What are the key properties of 4-(4,4-dimethylpent-2-ynoxy)-2,3-difluorobenzenesulfonyl chloride?
4-(4,4-dimethylpent-2-ynoxy)-2,3-difluorobenzenesulfonyl chloride has a molecular weight of 322.76 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpent-2-ynoxy)-2,3-difluorobenzenesulfonyl chloride is sourced from PubChem (CID 114189808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).