4-bromo-2-(2,2,2-trifluoroethoxymethylsulfinyl)benzoic acid

C10H8BrF3O4S — CID 106705691

IUPAC4-bromo-2-(2,2,2-trifluoroethoxymethylsulfinyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1S(=O)COCC(F)(F)F
InChIInChI=1S/C10H8BrF3O4S/c11-6-1-2-7(9(15)16)8(3-6)19(17)5-18-4-10(12,13)14/h1-3H,4-5H2,(H,15,16)
InChIKeyMZIQYIDXHDNQPV-UHFFFAOYSA-N
MW361.14 g/mol
LogP2.79
Rot. Bonds5

About 4-bromo-2-(2,2,2-trifluoroethoxymethylsulfinyl)benzoic acid

4-bromo-2-(2,2,2-trifluoroethoxymethylsulfinyl)benzoic acid (PubChem CID 106705691) has the molecular formula C10H8BrF3O4S and a molecular weight of 361.14 g/mol. Its IUPAC name is 4-bromo-2-(2,2,2-trifluoroethoxymethylsulfinyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(2,2,2-trifluoroethoxymethylsulfinyl)benzoic acid
PubChem CID106705691
Molecular FormulaC10H8BrF3O4S
Molecular Weight361.14 g/mol
Exact Mass359.93
IUPAC Name4-bromo-2-(2,2,2-trifluoroethoxymethylsulfinyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1S(=O)COCC(F)(F)F
InChIInChI=1S/C10H8BrF3O4S/c11-6-1-2-7(9(15)16)8(3-6)19(17)5-18-4-10(12,13)14/h1-3H,4-5H2,(H,15,16)
InChIKeyMZIQYIDXHDNQPV-UHFFFAOYSA-N
XLogP2.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.14
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 115382501
4-bromo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid
CID 103205874
2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid
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4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid
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4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid
CID 115382548
4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 115382433
4-bromo-2-[(3-chloro-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 103040691
4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid
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4-bromo-2-(2-methylpentylsulfinyl)benzoic acid
CID 115382490
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CID 106713654

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,2,2-trifluoroethoxymethylsulfinyl)benzoic acid?
The IUPAC name of 4-bromo-2-(2,2,2-trifluoroethoxymethylsulfinyl)benzoic acid (CID 106705691) is 4-bromo-2-(2,2,2-trifluoroethoxymethylsulfinyl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(2,2,2-trifluoroethoxymethylsulfinyl)benzoic acid?
The canonical SMILES for 4-bromo-2-(2,2,2-trifluoroethoxymethylsulfinyl)benzoic acid is O=C(O)c1ccc(Br)cc1S(=O)COCC(F)(F)F.
What is the InChIKey of 4-bromo-2-(2,2,2-trifluoroethoxymethylsulfinyl)benzoic acid?
The InChIKey is MZIQYIDXHDNQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O4S/c11-6-1-2-7(9(15)16)8(3-6)19(17)5-18-4-10(12,13)14/h1-3H,4-5H2,(H,15,16).
What are the key properties of 4-bromo-2-(2,2,2-trifluoroethoxymethylsulfinyl)benzoic acid?
4-bromo-2-(2,2,2-trifluoroethoxymethylsulfinyl)benzoic acid has a molecular weight of 361.14 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,2,2-trifluoroethoxymethylsulfinyl)benzoic acid is sourced from PubChem (CID 106705691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).