4-(4-chlorobut-1-ynyl)benzenesulfonyl fluoride

C10H8ClFO2S — CID 170468025

IUPAC4-(4-chlorobut-1-ynyl)benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1ccc(C#CCCCl)cc1
InChIInChI=1S/C10H8ClFO2S/c11-8-2-1-3-9-4-6-10(7-5-9)15(12,13)14/h4-7H,2,8H2
InChIKeyLXAFITWTGCPLOM-UHFFFAOYSA-N
MW246.69 g/mol
LogP2.33
Rot. Bonds2

About 4-(4-chlorobut-1-ynyl)benzenesulfonyl fluoride

4-(4-chlorobut-1-ynyl)benzenesulfonyl fluoride (PubChem CID 170468025) has the molecular formula C10H8ClFO2S and a molecular weight of 246.69 g/mol. Its IUPAC name is 4-(4-chlorobut-1-ynyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-(4-chlorobut-1-ynyl)benzenesulfonyl fluoride
PubChem CID170468025
Molecular FormulaC10H8ClFO2S
Molecular Weight246.69 g/mol
Exact Mass245.99
IUPAC Name4-(4-chlorobut-1-ynyl)benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1ccc(C#CCCCl)cc1
InChIInChI=1S/C10H8ClFO2S/c11-8-2-1-3-9-4-6-10(7-5-9)15(12,13)14/h4-7H,2,8H2
InChIKeyLXAFITWTGCPLOM-UHFFFAOYSA-N
XLogP2.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-chlorobut-1-ynyl)phenyl]sulfonylamino]acetic acid
CID 170468673
1-(4-chlorobut-1-ynyl)-4-(trifluoromethylsulfanyl)benzene
CID 170468225
4-(4-chlorobut-1-ynyl)-2-fluorobenzaldehyde
CID 170467664
[4-(4-chlorobut-1-ynyl)phenyl]-trimethylsilane
CID 170467968
4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene
CID 170468145
2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide
CID 170468384
5-(4-chlorobut-1-ynyl)-2-fluoropyridine
CID 170467288
4-[4-(4-chlorobut-1-ynyl)phenoxy]aniline
CID 170468687
2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol
CID 170468023
4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene
CID 114675631
4-[4-(4-chlorobut-1-ynyl)phenyl]butanoic acid
CID 170468538
4-(4-chlorobut-1-ynyl)benzenecarboximidamide
CID 170467712

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-1-ynyl)benzenesulfonyl fluoride?
The IUPAC name of 4-(4-chlorobut-1-ynyl)benzenesulfonyl fluoride (CID 170468025) is 4-(4-chlorobut-1-ynyl)benzenesulfonyl fluoride.
What is the SMILES notation for 4-(4-chlorobut-1-ynyl)benzenesulfonyl fluoride?
The canonical SMILES for 4-(4-chlorobut-1-ynyl)benzenesulfonyl fluoride is O=S(=O)(F)c1ccc(C#CCCCl)cc1.
What is the InChIKey of 4-(4-chlorobut-1-ynyl)benzenesulfonyl fluoride?
The InChIKey is LXAFITWTGCPLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFO2S/c11-8-2-1-3-9-4-6-10(7-5-9)15(12,13)14/h4-7H,2,8H2.
What are the key properties of 4-(4-chlorobut-1-ynyl)benzenesulfonyl fluoride?
4-(4-chlorobut-1-ynyl)benzenesulfonyl fluoride has a molecular weight of 246.69 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-1-ynyl)benzenesulfonyl fluoride is sourced from PubChem (CID 170468025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).