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

C10H12BrClO2S — CID 174544219

IUPAC1-(1-bromoethyl)-2-chloro-4-ethylsulfonylbenzene
SMILESCCS(=O)(=O)c1ccc(C(C)Br)c(Cl)c1
InChIInChI=1S/C10H12BrClO2S/c1-3-15(13,14)8-4-5-9(7(2)11)10(12)6-8/h4-7H,3H2,1-2H3
InChIKeyHMJGAYYBKISVNP-UHFFFAOYSA-N
MW311.63 g/mol
LogP3.59
Rot. Bonds3

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

1-(1-bromoethyl)-2-chloro-4-ethylsulfonylbenzene (PubChem CID 174544219) has the molecular formula C10H12BrClO2S and a molecular weight of 311.63 g/mol. Its IUPAC name is 1-(1-bromoethyl)-2-chloro-4-ethylsulfonylbenzene.

Molecular Properties

Compound Name1-(1-bromoethyl)-2-chloro-4-ethylsulfonylbenzene
PubChem CID174544219
Molecular FormulaC10H12BrClO2S
Molecular Weight311.63 g/mol
Exact Mass309.94
IUPAC Name1-(1-bromoethyl)-2-chloro-4-ethylsulfonylbenzene
SMILESCCS(=O)(=O)c1ccc(C(C)Br)c(Cl)c1
InChIInChI=1S/C10H12BrClO2S/c1-3-15(13,14)8-4-5-9(7(2)11)10(12)6-8/h4-7H,3H2,1-2H3
InChIKeyHMJGAYYBKISVNP-UHFFFAOYSA-N
XLogP3.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.63
LogP ≤ 53.59
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

1-Chloro-2-{[(4-methylphenyl)sulfonyl]methyl}benzene
CID 958558
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
2-Chloro-4-methylsulfonyl-1-(trifluoromethyl)benzene
CID 59169925
4-(Bromomethyl)-3-chlorobenzenesulfonyl fluoride
CID 88741901
1-Chloro-4-fluoro-2-methyl-5-methylsulfonylbenzene
CID 129258087
1-chloro-2-[(E)-2-(4-methylphenyl)sulfonylethenyl]benzene
CID 13140759
1-[(Z)-2-bromo-2-(4-chlorophenyl)ethenyl]sulfonyl-4-methylbenzene
CID 154712334
1-(4-Bromo-2-chlorobutyl)sulfonyl-4-methylbenzene
CID 178336681
2-(2-Bromo-3-methyl-3-methylsulfonylbutyl)-1-chloro-3-fluorobenzene
CID 64013046
2-(2-Bromo-3-methylsulfonylpropyl)-1-chloro-3-fluorobenzene
CID 64013047

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)-2-chloro-4-ethylsulfonylbenzene?
The IUPAC name of 1-(1-bromoethyl)-2-chloro-4-ethylsulfonylbenzene (CID 174544219) is 1-(1-bromoethyl)-2-chloro-4-ethylsulfonylbenzene.
What is the SMILES notation for 1-(1-bromoethyl)-2-chloro-4-ethylsulfonylbenzene?
The canonical SMILES for 1-(1-bromoethyl)-2-chloro-4-ethylsulfonylbenzene is CCS(=O)(=O)c1ccc(C(C)Br)c(Cl)c1.
What is the InChIKey of 1-(1-bromoethyl)-2-chloro-4-ethylsulfonylbenzene?
The InChIKey is HMJGAYYBKISVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClO2S/c1-3-15(13,14)8-4-5-9(7(2)11)10(12)6-8/h4-7H,3H2,1-2H3.
What are the key properties of 1-(1-bromoethyl)-2-chloro-4-ethylsulfonylbenzene?
1-(1-bromoethyl)-2-chloro-4-ethylsulfonylbenzene has a molecular weight of 311.63 g/mol, XLogP of 3.59, 3 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-ethylsulfonylbenzene is sourced from PubChem (CID 174544219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).