1-bromo-4-methylsulfinyl-2-(2,2,2-trifluoroethoxy)benzene

C9H8BrF3O2S — CID 70979593

IUPAC1-bromo-4-methylsulfinyl-2-(2,2,2-trifluoroethoxy)benzene
SMILESCS(=O)c1ccc(Br)c(OCC(F)(F)F)c1
InChIInChI=1S/C9H8BrF3O2S/c1-16(14)6-2-3-7(10)8(4-6)15-5-9(11,12)13/h2-4H,5H2,1H3
InChIKeySEVOPIDZWBDYDH-UHFFFAOYSA-N
MW317.13 g/mol
LogP3.13
Rot. Bonds3

About 1-bromo-4-methylsulfinyl-2-(2,2,2-trifluoroethoxy)benzene

1-bromo-4-methylsulfinyl-2-(2,2,2-trifluoroethoxy)benzene (PubChem CID 70979593) has the molecular formula C9H8BrF3O2S and a molecular weight of 317.13 g/mol. Its IUPAC name is 1-bromo-4-methylsulfinyl-2-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-bromo-4-methylsulfinyl-2-(2,2,2-trifluoroethoxy)benzene
PubChem CID70979593
Molecular FormulaC9H8BrF3O2S
Molecular Weight317.13 g/mol
Exact Mass315.94
IUPAC Name1-bromo-4-methylsulfinyl-2-(2,2,2-trifluoroethoxy)benzene
SMILESCS(=O)c1ccc(Br)c(OCC(F)(F)F)c1
InChIInChI=1S/C9H8BrF3O2S/c1-16(14)6-2-3-7(10)8(4-6)15-5-9(11,12)13/h2-4H,5H2,1H3
InChIKeySEVOPIDZWBDYDH-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylsulfinyl-2-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-bromo-4-methylsulfinyl-2-(2,2,2-trifluoroethoxy)benzene (CID 70979593) is 1-bromo-4-methylsulfinyl-2-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-bromo-4-methylsulfinyl-2-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-bromo-4-methylsulfinyl-2-(2,2,2-trifluoroethoxy)benzene is CS(=O)c1ccc(Br)c(OCC(F)(F)F)c1.
What is the InChIKey of 1-bromo-4-methylsulfinyl-2-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is SEVOPIDZWBDYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O2S/c1-16(14)6-2-3-7(10)8(4-6)15-5-9(11,12)13/h2-4H,5H2,1H3.
What are the key properties of 1-bromo-4-methylsulfinyl-2-(2,2,2-trifluoroethoxy)benzene?
1-bromo-4-methylsulfinyl-2-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 317.13 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylsulfinyl-2-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 70979593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).