6-(2,3,5,6-tetrafluorophenoxy)hexane-1-sulfonyl chloride

C12H13ClF4O3S — CID 103290434

IUPAC6-(2,3,5,6-tetrafluorophenoxy)hexane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCCCCOc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H13ClF4O3S/c13-21(18,19)6-4-2-1-3-5-20-12-10(16)8(14)7-9(15)11(12)17/h7H,1-6H2
InChIKeyPVJFJTSOFDHZEP-UHFFFAOYSA-N
MW348.75 g/mol
LogP3.75
Rot. Bonds8

About 6-(2,3,5,6-tetrafluorophenoxy)hexane-1-sulfonyl chloride

6-(2,3,5,6-tetrafluorophenoxy)hexane-1-sulfonyl chloride (PubChem CID 103290434) has the molecular formula C12H13ClF4O3S and a molecular weight of 348.75 g/mol. Its IUPAC name is 6-(2,3,5,6-tetrafluorophenoxy)hexane-1-sulfonyl chloride.

Molecular Properties

Compound Name6-(2,3,5,6-tetrafluorophenoxy)hexane-1-sulfonyl chloride
PubChem CID103290434
Molecular FormulaC12H13ClF4O3S
Molecular Weight348.75 g/mol
Exact Mass348.02
IUPAC Name6-(2,3,5,6-tetrafluorophenoxy)hexane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCCCCOc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H13ClF4O3S/c13-21(18,19)6-4-2-1-3-5-20-12-10(16)8(14)7-9(15)11(12)17/h7H,1-6H2
InChIKeyPVJFJTSOFDHZEP-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-(2-chloro-6-fluorophenoxy)pentane-1-sulfonyl chloride
CID 83053085
4-(3-bromo-4-fluorophenoxy)butane-1-sulfonyl chloride
CID 83234939
3-butoxy-1,2,4,5-tetrafluorobenzene
CID 22416140
N-methyl-4-(2,3,5,6-tetrafluorophenoxy)butan-1-amine
CID 103290253
5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride
CID 65471384
10-(2,5-dichlorophenoxy)decane-1-sulfonyl chloride
CID 160754302
4-(2,3,5,6-tetrafluorophenoxy)butanoic acid
CID 103288808
3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride
CID 83235024
3-(3-chloro-5-fluorophenoxy)propane-1-sulfonyl chloride
CID 165499047
N-propan-2-yl-3-(2,3,5,6-tetrafluorophenoxy)propan-1-amine
CID 103289199
6-[2,3,5,6-tetrafluoro-4-(6-hydroxyhexoxy)phenoxy]hexan-1-ol
CID 177082644
6-(4-butylphenoxy)hexane-1-sulfonyl chloride
CID 115493524

Frequently Asked Questions

What is the IUPAC name of 6-(2,3,5,6-tetrafluorophenoxy)hexane-1-sulfonyl chloride?
The IUPAC name of 6-(2,3,5,6-tetrafluorophenoxy)hexane-1-sulfonyl chloride (CID 103290434) is 6-(2,3,5,6-tetrafluorophenoxy)hexane-1-sulfonyl chloride.
What is the SMILES notation for 6-(2,3,5,6-tetrafluorophenoxy)hexane-1-sulfonyl chloride?
The canonical SMILES for 6-(2,3,5,6-tetrafluorophenoxy)hexane-1-sulfonyl chloride is O=S(=O)(Cl)CCCCCCOc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 6-(2,3,5,6-tetrafluorophenoxy)hexane-1-sulfonyl chloride?
The InChIKey is PVJFJTSOFDHZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF4O3S/c13-21(18,19)6-4-2-1-3-5-20-12-10(16)8(14)7-9(15)11(12)17/h7H,1-6H2.
What are the key properties of 6-(2,3,5,6-tetrafluorophenoxy)hexane-1-sulfonyl chloride?
6-(2,3,5,6-tetrafluorophenoxy)hexane-1-sulfonyl chloride has a molecular weight of 348.75 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,5,6-tetrafluorophenoxy)hexane-1-sulfonyl chloride is sourced from PubChem (CID 103290434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).