2-phenylethynyl 4-chlorobenzenesulfinate

C14H9ClO2S — CID 101139542

IUPAC2-phenylethynyl 4-chlorobenzenesulfinate
SMILESO=S(OC#Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H9ClO2S/c15-13-6-8-14(9-7-13)18(16)17-11-10-12-4-2-1-3-5-12/h1-9H
InChIKeyNQACEERMKUGIHC-UHFFFAOYSA-N
MW276.74 g/mol
LogP3.39
Rot. Bonds2

About 2-phenylethynyl 4-chlorobenzenesulfinate

2-phenylethynyl 4-chlorobenzenesulfinate (PubChem CID 101139542) has the molecular formula C14H9ClO2S and a molecular weight of 276.74 g/mol. Its IUPAC name is 2-phenylethynyl 4-chlorobenzenesulfinate.

Molecular Properties

Compound Name2-phenylethynyl 4-chlorobenzenesulfinate
PubChem CID101139542
Molecular FormulaC14H9ClO2S
Molecular Weight276.74 g/mol
Exact Mass276.00
IUPAC Name2-phenylethynyl 4-chlorobenzenesulfinate
SMILESO=S(OC#Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H9ClO2S/c15-13-6-8-14(9-7-13)18(16)17-11-10-12-4-2-1-3-5-12/h1-9H
InChIKeyNQACEERMKUGIHC-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 53.39
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-(benzenesulfinylsulfinyl)-4-chlorobenzene
CID 57199201
1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene
CID 69325008
1-(4-chlorophenyl)-5-phenylpent-4-yn-1-one
CID 132582626
oxophosphanium;2-phenylethynylbenzene
CID 161111354
1-chloro-4-(3-phenylprop-2-ynyl)benzene
CID 71393321
[(4-chlorophenyl)sulfinyloxy-dimethylstannyl] 4-chlorobenzenesulfinate
CID 16682859
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
[2-(3-phenylprop-2-ynoyl)phenyl] 4-chlorobenzoate
CID 102363049
4-chloro-2-deuterio-N-phenylbenzenesulfinamide
CID 12568382
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923

Frequently Asked Questions

What is the IUPAC name of 2-phenylethynyl 4-chlorobenzenesulfinate?
The IUPAC name of 2-phenylethynyl 4-chlorobenzenesulfinate (CID 101139542) is 2-phenylethynyl 4-chlorobenzenesulfinate.
What is the SMILES notation for 2-phenylethynyl 4-chlorobenzenesulfinate?
The canonical SMILES for 2-phenylethynyl 4-chlorobenzenesulfinate is O=S(OC#Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-phenylethynyl 4-chlorobenzenesulfinate?
The InChIKey is NQACEERMKUGIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClO2S/c15-13-6-8-14(9-7-13)18(16)17-11-10-12-4-2-1-3-5-12/h1-9H.
What are the key properties of 2-phenylethynyl 4-chlorobenzenesulfinate?
2-phenylethynyl 4-chlorobenzenesulfinate has a molecular weight of 276.74 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethynyl 4-chlorobenzenesulfinate is sourced from PubChem (CID 101139542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).