1-(bromomethyl)-4-chloro-2-fluoro-5-(2-methylsulfonylpropan-2-yl)benzene

C11H13BrClFO2S — CID 131983786

IUPAC1-(bromomethyl)-4-chloro-2-fluoro-5-(2-methylsulfonylpropan-2-yl)benzene
SMILESCC(C)(c1cc(CBr)c(F)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C11H13BrClFO2S/c1-11(2,17(3,15)16)8-4-7(6-12)10(14)5-9(8)13/h4-5H,6H2,1-3H3
InChIKeyNYXSNHOANZZSKJ-UHFFFAOYSA-N
MW343.65 g/mol
LogP3.65
Rot. Bonds3

About 1-(bromomethyl)-4-chloro-2-fluoro-5-(2-methylsulfonylpropan-2-yl)benzene

1-(bromomethyl)-4-chloro-2-fluoro-5-(2-methylsulfonylpropan-2-yl)benzene (PubChem CID 131983786) has the molecular formula C11H13BrClFO2S and a molecular weight of 343.65 g/mol. Its IUPAC name is 1-(bromomethyl)-4-chloro-2-fluoro-5-(2-methylsulfonylpropan-2-yl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-chloro-2-fluoro-5-(2-methylsulfonylpropan-2-yl)benzene
PubChem CID131983786
Molecular FormulaC11H13BrClFO2S
Molecular Weight343.65 g/mol
Exact Mass341.95
IUPAC Name1-(bromomethyl)-4-chloro-2-fluoro-5-(2-methylsulfonylpropan-2-yl)benzene
SMILESCC(C)(c1cc(CBr)c(F)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C11H13BrClFO2S/c1-11(2,17(3,15)16)8-4-7(6-12)10(14)5-9(8)13/h4-5H,6H2,1-3H3
InChIKeyNYXSNHOANZZSKJ-UHFFFAOYSA-N
XLogP3.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.65
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-chloro-2-fluoro-5-(2-methylsulfonylpropan-2-yl)benzene?
The IUPAC name of 1-(bromomethyl)-4-chloro-2-fluoro-5-(2-methylsulfonylpropan-2-yl)benzene (CID 131983786) is 1-(bromomethyl)-4-chloro-2-fluoro-5-(2-methylsulfonylpropan-2-yl)benzene.
What is the SMILES notation for 1-(bromomethyl)-4-chloro-2-fluoro-5-(2-methylsulfonylpropan-2-yl)benzene?
The canonical SMILES for 1-(bromomethyl)-4-chloro-2-fluoro-5-(2-methylsulfonylpropan-2-yl)benzene is CC(C)(c1cc(CBr)c(F)cc1Cl)S(C)(=O)=O.
What is the InChIKey of 1-(bromomethyl)-4-chloro-2-fluoro-5-(2-methylsulfonylpropan-2-yl)benzene?
The InChIKey is NYXSNHOANZZSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClFO2S/c1-11(2,17(3,15)16)8-4-7(6-12)10(14)5-9(8)13/h4-5H,6H2,1-3H3.
What are the key properties of 1-(bromomethyl)-4-chloro-2-fluoro-5-(2-methylsulfonylpropan-2-yl)benzene?
1-(bromomethyl)-4-chloro-2-fluoro-5-(2-methylsulfonylpropan-2-yl)benzene has a molecular weight of 343.65 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-chloro-2-fluoro-5-(2-methylsulfonylpropan-2-yl)benzene is sourced from PubChem (CID 131983786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).