2-bromo-1-(4-fluorophenoxy)-4-(methylsulfonylmethyl)benzene

C14H12BrFO3S — CID 139341597

IUPAC2-bromo-1-(4-fluorophenoxy)-4-(methylsulfonylmethyl)benzene
SMILESCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C14H12BrFO3S/c1-20(17,18)9-10-2-7-14(13(15)8-10)19-12-5-3-11(16)4-6-12/h2-8H,9H2,1H3
InChIKeyUGCMVQZCBRGVSK-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.93
Rot. Bonds4

About 2-bromo-1-(4-fluorophenoxy)-4-(methylsulfonylmethyl)benzene

2-bromo-1-(4-fluorophenoxy)-4-(methylsulfonylmethyl)benzene (PubChem CID 139341597) has the molecular formula C14H12BrFO3S and a molecular weight of 359.22 g/mol. Its IUPAC name is 2-bromo-1-(4-fluorophenoxy)-4-(methylsulfonylmethyl)benzene.

Molecular Properties

Compound Name2-bromo-1-(4-fluorophenoxy)-4-(methylsulfonylmethyl)benzene
PubChem CID139341597
Molecular FormulaC14H12BrFO3S
Molecular Weight359.22 g/mol
Exact Mass357.97
IUPAC Name2-bromo-1-(4-fluorophenoxy)-4-(methylsulfonylmethyl)benzene
SMILESCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C14H12BrFO3S/c1-20(17,18)9-10-2-7-14(13(15)8-10)19-12-5-3-11(16)4-6-12/h2-8H,9H2,1H3
InChIKeyUGCMVQZCBRGVSK-UHFFFAOYSA-N
XLogP3.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-fluorophenoxy)-4-(methylsulfonylmethyl)benzene?
The IUPAC name of 2-bromo-1-(4-fluorophenoxy)-4-(methylsulfonylmethyl)benzene (CID 139341597) is 2-bromo-1-(4-fluorophenoxy)-4-(methylsulfonylmethyl)benzene.
What is the SMILES notation for 2-bromo-1-(4-fluorophenoxy)-4-(methylsulfonylmethyl)benzene?
The canonical SMILES for 2-bromo-1-(4-fluorophenoxy)-4-(methylsulfonylmethyl)benzene is CS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2)c(Br)c1.
What is the InChIKey of 2-bromo-1-(4-fluorophenoxy)-4-(methylsulfonylmethyl)benzene?
The InChIKey is UGCMVQZCBRGVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFO3S/c1-20(17,18)9-10-2-7-14(13(15)8-10)19-12-5-3-11(16)4-6-12/h2-8H,9H2,1H3.
What are the key properties of 2-bromo-1-(4-fluorophenoxy)-4-(methylsulfonylmethyl)benzene?
2-bromo-1-(4-fluorophenoxy)-4-(methylsulfonylmethyl)benzene has a molecular weight of 359.22 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-fluorophenoxy)-4-(methylsulfonylmethyl)benzene is sourced from PubChem (CID 139341597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).