2-[4-(4-bromophenyl)sulfanyl-2-fluorophenyl]acetic acid

C14H10BrFO2S — CID 91877435

IUPAC2-[4-(4-bromophenyl)sulfanyl-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2ccc(Br)cc2)cc1F
InChIInChI=1S/C14H10BrFO2S/c15-10-2-5-11(6-3-10)19-12-4-1-9(7-14(17)18)13(16)8-12/h1-6,8H,7H2,(H,17,18)
InChIKeyPEDBIMFZYPRSNW-UHFFFAOYSA-N
MW341.20 g/mol
LogP4.37
Rot. Bonds4

About 2-[4-(4-bromophenyl)sulfanyl-2-fluorophenyl]acetic acid

2-[4-(4-bromophenyl)sulfanyl-2-fluorophenyl]acetic acid (PubChem CID 91877435) has the molecular formula C14H10BrFO2S and a molecular weight of 341.20 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)sulfanyl-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)sulfanyl-2-fluorophenyl]acetic acid
PubChem CID91877435
Molecular FormulaC14H10BrFO2S
Molecular Weight341.20 g/mol
Exact Mass339.96
IUPAC Name2-[4-(4-bromophenyl)sulfanyl-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2ccc(Br)cc2)cc1F
InChIInChI=1S/C14H10BrFO2S/c15-10-2-5-11(6-3-10)19-12-4-1-9(7-14(17)18)13(16)8-12/h1-6,8H,7H2,(H,17,18)
InChIKeyPEDBIMFZYPRSNW-UHFFFAOYSA-N
XLogP4.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-Bromophenyl)sulfanyl]-4-(4-fluorophenyl)-4-oxobutanoic acid
CID 3373980
2-[(4-Fluorophenyl)sulfanyl]-2-phenylacetic acid
CID 18072838
2-[(2-Fluorophenyl)sulfanyl]-2-phenylacetic acid
CID 18072247
2-[(2,4-Difluorophenyl)sulfanyl]-2-phenylacetic acid
CID 43236032
2-((2,5-Difluorophenyl)sulfanyl)-2-phenylacetic acid
CID 43236037
2-((3,4-Difluorophenyl)sulfanyl)-2-phenylacetic acid
CID 43236042
Ethyl 2-(4-bromophenyl)sulfanyl-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 146164907
{4-Fluoro-2-[(4-fluorophenyl)sulfanyl]phenyl}acetic acid
CID 12756949
2-(4-(4-(Trifluoromethyl)phenylthio)phenyl)acetic acid
CID 11335934
3-Fluoro-6-(phenylthio)-phenylacetic acid
CID 12232355
Benzeneacetic acid, 2-[(3,4-difluorophenyl)thio]-
CID 12271951
2-[2-(4-Ethylphenyl)sulfanyl-4-fluorophenyl]acetic acid
CID 12806059

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)sulfanyl-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-(4-bromophenyl)sulfanyl-2-fluorophenyl]acetic acid (CID 91877435) is 2-[4-(4-bromophenyl)sulfanyl-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-bromophenyl)sulfanyl-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-(4-bromophenyl)sulfanyl-2-fluorophenyl]acetic acid is O=C(O)Cc1ccc(Sc2ccc(Br)cc2)cc1F.
What is the InChIKey of 2-[4-(4-bromophenyl)sulfanyl-2-fluorophenyl]acetic acid?
The InChIKey is PEDBIMFZYPRSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO2S/c15-10-2-5-11(6-3-10)19-12-4-1-9(7-14(17)18)13(16)8-12/h1-6,8H,7H2,(H,17,18).
What are the key properties of 2-[4-(4-bromophenyl)sulfanyl-2-fluorophenyl]acetic acid?
2-[4-(4-bromophenyl)sulfanyl-2-fluorophenyl]acetic acid has a molecular weight of 341.20 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)sulfanyl-2-fluorophenyl]acetic acid is sourced from PubChem (CID 91877435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).