2-bromo-4-fluoro-1-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene

C14H12BrFO2S2 — CID 62403293

IUPAC2-bromo-4-fluoro-1-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene
SMILESCS(=O)(=O)c1ccc(SCc2ccc(F)cc2Br)cc1
InChIInChI=1S/C14H12BrFO2S2/c1-20(17,18)13-6-4-12(5-7-13)19-9-10-2-3-11(16)8-14(10)15/h2-8H,9H2,1H3
InChIKeyAFRMOPKWPSDIKZ-UHFFFAOYSA-N
MW375.28 g/mol
LogP4.28
Rot. Bonds4

About 2-bromo-4-fluoro-1-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene

2-bromo-4-fluoro-1-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene (PubChem CID 62403293) has the molecular formula C14H12BrFO2S2 and a molecular weight of 375.28 g/mol. Its IUPAC name is 2-bromo-4-fluoro-1-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene.

Molecular Properties

Compound Name2-bromo-4-fluoro-1-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene
PubChem CID62403293
Molecular FormulaC14H12BrFO2S2
Molecular Weight375.28 g/mol
Exact Mass373.94
IUPAC Name2-bromo-4-fluoro-1-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene
SMILESCS(=O)(=O)c1ccc(SCc2ccc(F)cc2Br)cc1
InChIInChI=1S/C14H12BrFO2S2/c1-20(17,18)13-6-4-12(5-7-13)19-9-10-2-3-11(16)8-14(10)15/h2-8H,9H2,1H3
InChIKeyAFRMOPKWPSDIKZ-UHFFFAOYSA-N
XLogP4.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-1-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene?
The IUPAC name of 2-bromo-4-fluoro-1-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene (CID 62403293) is 2-bromo-4-fluoro-1-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene.
What is the SMILES notation for 2-bromo-4-fluoro-1-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene?
The canonical SMILES for 2-bromo-4-fluoro-1-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene is CS(=O)(=O)c1ccc(SCc2ccc(F)cc2Br)cc1.
What is the InChIKey of 2-bromo-4-fluoro-1-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene?
The InChIKey is AFRMOPKWPSDIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFO2S2/c1-20(17,18)13-6-4-12(5-7-13)19-9-10-2-3-11(16)8-14(10)15/h2-8H,9H2,1H3.
What are the key properties of 2-bromo-4-fluoro-1-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene?
2-bromo-4-fluoro-1-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene has a molecular weight of 375.28 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-1-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene is sourced from PubChem (CID 62403293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).