1-(1-bromoethyl)-2-chloro-4-methylsulfonylbenzene

C9H10BrClO2S — CID 174544218

IUPAC1-(1-bromoethyl)-2-chloro-4-methylsulfonylbenzene
SMILESCC(Br)c1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C9H10BrClO2S/c1-6(10)8-4-3-7(5-9(8)11)14(2,12)13/h3-6H,1-2H3
InChIKeyYGOAMJHIBPBTBR-UHFFFAOYSA-N
MW297.60 g/mol
LogP3.20
Rot. Bonds2

About 1-(1-bromoethyl)-2-chloro-4-methylsulfonylbenzene

1-(1-bromoethyl)-2-chloro-4-methylsulfonylbenzene (PubChem CID 174544218) has the molecular formula C9H10BrClO2S and a molecular weight of 297.60 g/mol. Its IUPAC name is 1-(1-bromoethyl)-2-chloro-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(1-bromoethyl)-2-chloro-4-methylsulfonylbenzene
PubChem CID174544218
Molecular FormulaC9H10BrClO2S
Molecular Weight297.60 g/mol
Exact Mass295.93
IUPAC Name1-(1-bromoethyl)-2-chloro-4-methylsulfonylbenzene
SMILESCC(Br)c1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C9H10BrClO2S/c1-6(10)8-4-3-7(5-9(8)11)14(2,12)13/h3-6H,1-2H3
InChIKeyYGOAMJHIBPBTBR-UHFFFAOYSA-N
XLogP3.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.60
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-1-methyl-4-(methylsulfonyl)-benzene
CID 11052752
1-(Bromomethyl)-4-chloro-2-(methylsulfonyl)benzene
CID 2761054
1-(Bromomethyl)-2-chloro-4-(methylsulfonyl)benzene
CID 2761083
1-(1-Bromoethyl)-4-methanesulfonylbenzene
CID 43141455
2-Chloro-4-methylsulfonyl-1-(trifluoromethyl)benzene
CID 59169925
4-(Bromomethyl)-3-chlorobenzenesulfonyl fluoride
CID 88741901
3-Chloro-2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene
CID 118185539
3-Chloro-4-methyl-(trifluoromethylsulfonyl)benzene
CID 121234903
1-Chloro-4-fluoro-2-methyl-5-methylsulfonylbenzene
CID 129258087
4-Butyl-3-chlorobenzenesulfonyl fluoride
CID 173333440
1-chloro-2-[(E)-2-(4-methylphenyl)sulfonylethenyl]benzene
CID 13140759
1-[(Z)-2-bromo-2-(4-chlorophenyl)ethenyl]sulfonyl-4-methylbenzene
CID 154712334

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)-2-chloro-4-methylsulfonylbenzene?
The IUPAC name of 1-(1-bromoethyl)-2-chloro-4-methylsulfonylbenzene (CID 174544218) is 1-(1-bromoethyl)-2-chloro-4-methylsulfonylbenzene.
What is the SMILES notation for 1-(1-bromoethyl)-2-chloro-4-methylsulfonylbenzene?
The canonical SMILES for 1-(1-bromoethyl)-2-chloro-4-methylsulfonylbenzene is CC(Br)c1ccc(S(C)(=O)=O)cc1Cl.
What is the InChIKey of 1-(1-bromoethyl)-2-chloro-4-methylsulfonylbenzene?
The InChIKey is YGOAMJHIBPBTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClO2S/c1-6(10)8-4-3-7(5-9(8)11)14(2,12)13/h3-6H,1-2H3.
What are the key properties of 1-(1-bromoethyl)-2-chloro-4-methylsulfonylbenzene?
1-(1-bromoethyl)-2-chloro-4-methylsulfonylbenzene has a molecular weight of 297.60 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)-2-chloro-4-methylsulfonylbenzene is sourced from PubChem (CID 174544218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).