(1,1-dichloro-4-phenylbut-1-en-3-yn-2-yl) methanesulfonate

C11H8Cl2O3S — CID 11162108

IUPAC(1,1-dichloro-4-phenylbut-1-en-3-yn-2-yl) methanesulfonate
SMILESCS(=O)(=O)OC(C#Cc1ccccc1)=C(Cl)Cl
InChIInChI=1S/C11H8Cl2O3S/c1-17(14,15)16-10(11(12)13)8-7-9-5-3-2-4-6-9/h2-6H,1H3
InChIKeyBTAGCPGHJKKWAR-UHFFFAOYSA-N
MW291.16 g/mol
LogP2.66
Rot. Bonds2

About (1,1-dichloro-4-phenylbut-1-en-3-yn-2-yl) methanesulfonate

(1,1-dichloro-4-phenylbut-1-en-3-yn-2-yl) methanesulfonate (PubChem CID 11162108) has the molecular formula C11H8Cl2O3S and a molecular weight of 291.16 g/mol. Its IUPAC name is (1,1-dichloro-4-phenylbut-1-en-3-yn-2-yl) methanesulfonate.

Molecular Properties

Compound Name(1,1-dichloro-4-phenylbut-1-en-3-yn-2-yl) methanesulfonate
PubChem CID11162108
Molecular FormulaC11H8Cl2O3S
Molecular Weight291.16 g/mol
Exact Mass289.96
IUPAC Name(1,1-dichloro-4-phenylbut-1-en-3-yn-2-yl) methanesulfonate
SMILESCS(=O)(=O)OC(C#Cc1ccccc1)=C(Cl)Cl
InChIInChI=1S/C11H8Cl2O3S/c1-17(14,15)16-10(11(12)13)8-7-9-5-3-2-4-6-9/h2-6H,1H3
InChIKeyBTAGCPGHJKKWAR-UHFFFAOYSA-N
XLogP2.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[phenyl(2-phenylethynyl)-λ3-iodanyl] methanesulfonate
CID 10873062
(4,4-dimethyl-1-phenylpent-1-yn-3-yl) methanesulfonate
CID 134890858
[4-methyl-3-(2-phenylethynyl)pent-3-en-1-ynyl]benzene
CID 102191460
palladium;bis(3-phenylprop-2-ynoic acid)
CID 139238294
(6,6-dichloro-5-fluorohex-5-en-1,3-diynyl)benzene
CID 24974279
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
[2-(2-chlorophenyl)-2-oxoethyl] methanesulfonate
CID 87403648
3-phenylprop-2-ynoyloxidanium
CID 155934787
(2S,3R)-5-phenylpent-4-yne-2,3-diol
CID 130992150
4-(2-phenylethynyl)benzenesulfonic acid
CID 19833141
4-(2-phenylethynyl)benzoyl chloride
CID 11413793
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013

Frequently Asked Questions

What is the IUPAC name of (1,1-dichloro-4-phenylbut-1-en-3-yn-2-yl) methanesulfonate?
The IUPAC name of (1,1-dichloro-4-phenylbut-1-en-3-yn-2-yl) methanesulfonate (CID 11162108) is (1,1-dichloro-4-phenylbut-1-en-3-yn-2-yl) methanesulfonate.
What is the SMILES notation for (1,1-dichloro-4-phenylbut-1-en-3-yn-2-yl) methanesulfonate?
The canonical SMILES for (1,1-dichloro-4-phenylbut-1-en-3-yn-2-yl) methanesulfonate is CS(=O)(=O)OC(C#Cc1ccccc1)=C(Cl)Cl.
What is the InChIKey of (1,1-dichloro-4-phenylbut-1-en-3-yn-2-yl) methanesulfonate?
The InChIKey is BTAGCPGHJKKWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2O3S/c1-17(14,15)16-10(11(12)13)8-7-9-5-3-2-4-6-9/h2-6H,1H3.
What are the key properties of (1,1-dichloro-4-phenylbut-1-en-3-yn-2-yl) methanesulfonate?
(1,1-dichloro-4-phenylbut-1-en-3-yn-2-yl) methanesulfonate has a molecular weight of 291.16 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dichloro-4-phenylbut-1-en-3-yn-2-yl) methanesulfonate is sourced from PubChem (CID 11162108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).