1-[2-(4-chlorophenyl)sulfonylethynyl]-4-methoxybenzene

C15H11ClO3S — CID 168868127

IUPAC1-[2-(4-chlorophenyl)sulfonylethynyl]-4-methoxybenzene
SMILESCOc1ccc(C#CS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H11ClO3S/c1-19-14-6-2-12(3-7-14)10-11-20(17,18)15-8-4-13(16)5-9-15/h2-9H,1H3
InChIKeyPUFGCNQSDGOCIL-UHFFFAOYSA-N
MW306.77 g/mol
LogP3.13
Rot. Bonds2

About 1-[2-(4-chlorophenyl)sulfonylethynyl]-4-methoxybenzene

1-[2-(4-chlorophenyl)sulfonylethynyl]-4-methoxybenzene (PubChem CID 168868127) has the molecular formula C15H11ClO3S and a molecular weight of 306.77 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfonylethynyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfonylethynyl]-4-methoxybenzene
PubChem CID168868127
Molecular FormulaC15H11ClO3S
Molecular Weight306.77 g/mol
Exact Mass306.01
IUPAC Name1-[2-(4-chlorophenyl)sulfonylethynyl]-4-methoxybenzene
SMILESCOc1ccc(C#CS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H11ClO3S/c1-19-14-6-2-12(3-7-14)10-11-20(17,18)15-8-4-13(16)5-9-15/h2-9H,1H3
InChIKeyPUFGCNQSDGOCIL-UHFFFAOYSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-methoxybenzene;sulfuryl dichloride
CID 87177696
1-methoxy-4-[2-(trifluoromethylsulfonyl)ethynyl]benzene
CID 12890659
4-chloro-N-(4-methoxyphenyl)benzenesulfonamide
CID 722849
1-chloro-4-[3-(4-methoxyphenyl)-3-methylbut-1-ynyl]benzene
CID 46854286
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
[(1S)-1-carboxyethyl]-[3-(4-chlorophenyl)prop-2-ynyl]-hydroxy-(4-methoxyphenyl)sulfonylazanium
CID 20610881
3-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-yn-1-one
CID 122421205
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
1-chloro-4-(4-methoxyphenyl)benzene
CID 612791
1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
4-chloro-N-(2-chloro-4-methoxyphenyl)benzenesulfonamide
CID 4994976
1-chloro-4-[5-(4-methoxyphenyl)-2-methyl-3-methylidenepent-4-yn-2-yl]oxybenzene
CID 178069248

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfonylethynyl]-4-methoxybenzene?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfonylethynyl]-4-methoxybenzene (CID 168868127) is 1-[2-(4-chlorophenyl)sulfonylethynyl]-4-methoxybenzene.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfonylethynyl]-4-methoxybenzene?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfonylethynyl]-4-methoxybenzene is COc1ccc(C#CS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfonylethynyl]-4-methoxybenzene?
The InChIKey is PUFGCNQSDGOCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO3S/c1-19-14-6-2-12(3-7-14)10-11-20(17,18)15-8-4-13(16)5-9-15/h2-9H,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)sulfonylethynyl]-4-methoxybenzene?
1-[2-(4-chlorophenyl)sulfonylethynyl]-4-methoxybenzene has a molecular weight of 306.77 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfonylethynyl]-4-methoxybenzene is sourced from PubChem (CID 168868127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).