1-bromo-4-chloro-2-ethynyl-3-methylsulfonylbenzene

C9H6BrClO2S — CID 166524500

IUPAC1-bromo-4-chloro-2-ethynyl-3-methylsulfonylbenzene
SMILESC#Cc1c(Br)ccc(Cl)c1S(C)(=O)=O
InChIInChI=1S/C9H6BrClO2S/c1-3-6-7(10)4-5-8(11)9(6)14(2,12)13/h1,4-5H,2H3
InChIKeyUKRLTASDXPVTGT-UHFFFAOYSA-N
MW293.57 g/mol
LogP2.49
Rot. Bonds1

About 1-bromo-4-chloro-2-ethynyl-3-methylsulfonylbenzene

1-bromo-4-chloro-2-ethynyl-3-methylsulfonylbenzene (PubChem CID 166524500) has the molecular formula C9H6BrClO2S and a molecular weight of 293.57 g/mol. Its IUPAC name is 1-bromo-4-chloro-2-ethynyl-3-methylsulfonylbenzene.

Molecular Properties

Compound Name1-bromo-4-chloro-2-ethynyl-3-methylsulfonylbenzene
PubChem CID166524500
Molecular FormulaC9H6BrClO2S
Molecular Weight293.57 g/mol
Exact Mass291.90
IUPAC Name1-bromo-4-chloro-2-ethynyl-3-methylsulfonylbenzene
SMILESC#Cc1c(Br)ccc(Cl)c1S(C)(=O)=O
InChIInChI=1S/C9H6BrClO2S/c1-3-6-7(10)4-5-8(11)9(6)14(2,12)13/h1,4-5H,2H3
InChIKeyUKRLTASDXPVTGT-UHFFFAOYSA-N
XLogP2.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.57
LogP ≤ 52.49
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-Bromo-4-chloro-2-methyl-5-methylsulfonylbenzene
CID 10221442
1-Bromo-4-chloro-2-ethynyl-3-methylsulfanylbenzene
CID 156845603
5-bromo-8-chloro-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 170623542
4-Bromo-7-chloro-1-benzothiophene 1,1-dioxide
CID 172075879
4-Bromo-7-chloro-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 172076058
3-Bromo-6-chloro-2-methylbenzenesulfonamide
CID 131538712
3-Bromo-6-chloro-2-methylbenzenesulfonyl chloride
CID 171001922
1-Bromo-4-chloro-2-[(methylsulfonyl)ethynyl]benzene
CID 177816298

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-2-ethynyl-3-methylsulfonylbenzene?
The IUPAC name of 1-bromo-4-chloro-2-ethynyl-3-methylsulfonylbenzene (CID 166524500) is 1-bromo-4-chloro-2-ethynyl-3-methylsulfonylbenzene.
What is the SMILES notation for 1-bromo-4-chloro-2-ethynyl-3-methylsulfonylbenzene?
The canonical SMILES for 1-bromo-4-chloro-2-ethynyl-3-methylsulfonylbenzene is C#Cc1c(Br)ccc(Cl)c1S(C)(=O)=O.
What is the InChIKey of 1-bromo-4-chloro-2-ethynyl-3-methylsulfonylbenzene?
The InChIKey is UKRLTASDXPVTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClO2S/c1-3-6-7(10)4-5-8(11)9(6)14(2,12)13/h1,4-5H,2H3.
What are the key properties of 1-bromo-4-chloro-2-ethynyl-3-methylsulfonylbenzene?
1-bromo-4-chloro-2-ethynyl-3-methylsulfonylbenzene has a molecular weight of 293.57 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-2-ethynyl-3-methylsulfonylbenzene is sourced from PubChem (CID 166524500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).