1-(2-chloroethynylsulfonyl)-4-methylbenzene

C9H7ClO2S — CID 86258708

IUPAC1-(2-chloroethynylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C#CCl)cc1
InChIInChI=1S/C9H7ClO2S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5H,1H3
InChIKeyGUZIZTGKONPSJJ-UHFFFAOYSA-N
MW214.67 g/mol
LogP1.93
Rot. Bonds1

About 1-(2-chloroethynylsulfonyl)-4-methylbenzene

1-(2-chloroethynylsulfonyl)-4-methylbenzene (PubChem CID 86258708) has the molecular formula C9H7ClO2S and a molecular weight of 214.67 g/mol. Its IUPAC name is 1-(2-chloroethynylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(2-chloroethynylsulfonyl)-4-methylbenzene
PubChem CID86258708
Molecular FormulaC9H7ClO2S
Molecular Weight214.67 g/mol
Exact Mass213.99
IUPAC Name1-(2-chloroethynylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C#CCl)cc1
InChIInChI=1S/C9H7ClO2S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5H,1H3
InChIKeyGUZIZTGKONPSJJ-UHFFFAOYSA-N
XLogP1.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.67
LogP ≤ 51.93
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-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
fluoromethane;4-methylbenzenesulfonyl chloride
CID 91127409
(4-methylphenyl)sulfonyloxidanium
CID 5175018
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
4-methylbenzenesulfonic acid
CID 157221593
CID 173032545
CID 173032545
magnesium bis(4-methylbenzenesulfonate)
CID 12011810

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethynylsulfonyl)-4-methylbenzene?
The IUPAC name of 1-(2-chloroethynylsulfonyl)-4-methylbenzene (CID 86258708) is 1-(2-chloroethynylsulfonyl)-4-methylbenzene.
What is the SMILES notation for 1-(2-chloroethynylsulfonyl)-4-methylbenzene?
The canonical SMILES for 1-(2-chloroethynylsulfonyl)-4-methylbenzene is Cc1ccc(S(=O)(=O)C#CCl)cc1.
What is the InChIKey of 1-(2-chloroethynylsulfonyl)-4-methylbenzene?
The InChIKey is GUZIZTGKONPSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO2S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5H,1H3.
What are the key properties of 1-(2-chloroethynylsulfonyl)-4-methylbenzene?
1-(2-chloroethynylsulfonyl)-4-methylbenzene has a molecular weight of 214.67 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethynylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 86258708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).