5-fluoro-2-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride

C10H9ClF4O3S — CID 113326287

IUPAC5-fluoro-2-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(F)ccc1OCCCC(F)(F)F
InChIInChI=1S/C10H9ClF4O3S/c11-19(16,17)9-6-7(12)2-3-8(9)18-5-1-4-10(13,14)15/h2-3,6H,1,4-5H2
InChIKeyCJOOOWZOYDHVRZ-UHFFFAOYSA-N
MW320.69 g/mol
LogP3.47
Rot. Bonds5

About 5-fluoro-2-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride

5-fluoro-2-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride (PubChem CID 113326287) has the molecular formula C10H9ClF4O3S and a molecular weight of 320.69 g/mol. Its IUPAC name is 5-fluoro-2-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name5-fluoro-2-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride
PubChem CID113326287
Molecular FormulaC10H9ClF4O3S
Molecular Weight320.69 g/mol
Exact Mass319.99
IUPAC Name5-fluoro-2-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(F)ccc1OCCCC(F)(F)F
InChIInChI=1S/C10H9ClF4O3S/c11-19(16,17)9-6-7(12)2-3-8(9)18-5-1-4-10(13,14)15/h2-3,6H,1,4-5H2
InChIKeyCJOOOWZOYDHVRZ-UHFFFAOYSA-N
XLogP3.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.69
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride
CID 65094135
5-fluoro-2-pentoxybenzenesulfonyl chloride
CID 62104235
5-fluoro-2-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride
CID 103020699
5-fluoro-2-pent-4-enoxybenzenesulfonyl chloride
CID 82910510
5-fluoro-2-[3-(2-methoxyethoxy)propoxy]benzenesulfonyl chloride
CID 103409266
3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 64553954
5-fluoro-2-(2-methylpropoxy)benzenesulfonyl chloride
CID 78986424
5-fluoro-2-[3-(methylamino)-3-oxopropoxy]benzenesulfonyl chloride
CID 82910105
5-fluoro-2-(2-piperidin-1-ylethoxy)benzenesulfonyl chloride
CID 82910013
5-fluoro-2-(2-pyridin-2-ylethoxy)benzenesulfonyl chloride
CID 82909517
5-fluoro-2-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride
CID 82910104
2-[3-(ethylamino)-3-oxopropoxy]-5-fluorobenzenesulfonyl chloride
CID 82910267

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride?
The IUPAC name of 5-fluoro-2-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride (CID 113326287) is 5-fluoro-2-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride.
What is the SMILES notation for 5-fluoro-2-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride?
The canonical SMILES for 5-fluoro-2-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride is O=S(=O)(Cl)c1cc(F)ccc1OCCCC(F)(F)F.
What is the InChIKey of 5-fluoro-2-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride?
The InChIKey is CJOOOWZOYDHVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF4O3S/c11-19(16,17)9-6-7(12)2-3-8(9)18-5-1-4-10(13,14)15/h2-3,6H,1,4-5H2.
What are the key properties of 5-fluoro-2-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride?
5-fluoro-2-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride has a molecular weight of 320.69 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride is sourced from PubChem (CID 113326287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).