4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid

C10H10BrFO3S — CID 115382501

IUPAC4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1S(=O)CCCF
InChIInChI=1S/C10H10BrFO3S/c11-7-2-3-8(10(13)14)9(6-7)16(15)5-1-4-12/h2-3,6H,1,4-5H2,(H,13,14)
InChIKeyCLQQKNCUWOBEQS-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.61
Rot. Bonds5

About 4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid

4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid (PubChem CID 115382501) has the molecular formula C10H10BrFO3S and a molecular weight of 309.16 g/mol. Its IUPAC name is 4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid
PubChem CID115382501
Molecular FormulaC10H10BrFO3S
Molecular Weight309.16 g/mol
Exact Mass307.95
IUPAC Name4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1S(=O)CCCF
InChIInChI=1S/C10H10BrFO3S/c11-7-2-3-8(10(13)14)9(6-7)16(15)5-1-4-12/h2-3,6H,1,4-5H2,(H,13,14)
InChIKeyCLQQKNCUWOBEQS-UHFFFAOYSA-N
XLogP2.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid
CID 115382532
4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
CID 107913257
4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid
CID 115382548
4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid
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4-bromo-2-(2,2,2-trifluoroethoxymethylsulfinyl)benzoic acid
CID 106705691
4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid
CID 113298518
4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid
CID 115382442
4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
CID 103013347
4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 115382433
4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid
CID 115382471
4-bromo-2-[(3-chloro-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 103040691
4-bromo-2-(2-methylpentylsulfinyl)benzoic acid
CID 115382490

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid?
The IUPAC name of 4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid (CID 115382501) is 4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid?
The canonical SMILES for 4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid is O=C(O)c1ccc(Br)cc1S(=O)CCCF.
What is the InChIKey of 4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid?
The InChIKey is CLQQKNCUWOBEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO3S/c11-7-2-3-8(10(13)14)9(6-7)16(15)5-1-4-12/h2-3,6H,1,4-5H2,(H,13,14).
What are the key properties of 4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid?
4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid has a molecular weight of 309.16 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid is sourced from PubChem (CID 115382501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).