3-[3-(trifluoromethyl)phenyl]prop-1-yne-1-sulfonyl chloride

C10H6ClF3O2S — CID 117265295

IUPAC3-[3-(trifluoromethyl)phenyl]prop-1-yne-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C#CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H6ClF3O2S/c11-17(15,16)6-2-4-8-3-1-5-9(7-8)10(12,13)14/h1,3,5,7H,4H2
InChIKeyXIXYJKNPNWREOJ-UHFFFAOYSA-N
MW282.67 g/mol
LogP2.78
Rot. Bonds1

About 3-[3-(trifluoromethyl)phenyl]prop-1-yne-1-sulfonyl chloride

3-[3-(trifluoromethyl)phenyl]prop-1-yne-1-sulfonyl chloride (PubChem CID 117265295) has the molecular formula C10H6ClF3O2S and a molecular weight of 282.67 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]prop-1-yne-1-sulfonyl chloride.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]prop-1-yne-1-sulfonyl chloride
PubChem CID117265295
Molecular FormulaC10H6ClF3O2S
Molecular Weight282.67 g/mol
Exact Mass281.97
IUPAC Name3-[3-(trifluoromethyl)phenyl]prop-1-yne-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C#CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H6ClF3O2S/c11-17(15,16)6-2-4-8-3-1-5-9(7-8)10(12,13)14/h1,3,5,7H,4H2
InChIKeyXIXYJKNPNWREOJ-UHFFFAOYSA-N
XLogP2.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.67
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)sulfonylmethyl]-3-(trifluoromethyl)benzene
CID 2803725
N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 15616017
2-[3-(trifluoromethyl)phenyl]ethanesulfonamide
CID 115047089
[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673811
3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-yn-1-amine
CID 62338817
N-[2-[3-(trifluoromethyl)phenyl]ethyl]methanesulfonamide
CID 5156375
N-(1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 71967960
(2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide
CID 94087753
4,4,4-trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]but-2-ene-2-sulfonic acid
CID 141497500
1-(2,2,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)benzene
CID 139245537
2-[3-(trifluoromethyl)phenyl]ethyl hypochlorite
CID 70887141
N-[2-(propylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 120715926

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]prop-1-yne-1-sulfonyl chloride?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]prop-1-yne-1-sulfonyl chloride (CID 117265295) is 3-[3-(trifluoromethyl)phenyl]prop-1-yne-1-sulfonyl chloride.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]prop-1-yne-1-sulfonyl chloride?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]prop-1-yne-1-sulfonyl chloride is O=S(=O)(Cl)C#CCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]prop-1-yne-1-sulfonyl chloride?
The InChIKey is XIXYJKNPNWREOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3O2S/c11-17(15,16)6-2-4-8-3-1-5-9(7-8)10(12,13)14/h1,3,5,7H,4H2.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]prop-1-yne-1-sulfonyl chloride?
3-[3-(trifluoromethyl)phenyl]prop-1-yne-1-sulfonyl chloride has a molecular weight of 282.67 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]prop-1-yne-1-sulfonyl chloride is sourced from PubChem (CID 117265295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).