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

C14H10BrFO2S — CID 12756950

IUPAC2-[2-(4-bromophenyl)sulfanyl-4-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(F)cc1Sc1ccc(Br)cc1
InChIInChI=1S/C14H10BrFO2S/c15-10-2-5-12(6-3-10)19-13-8-11(16)4-1-9(13)7-14(17)18/h1-6,8H,7H2,(H,17,18)
InChIKeySYMVIVCWHHUIFD-UHFFFAOYSA-N
MW341.20 g/mol
LogP4.37
Rot. Bonds4

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

2-[2-(4-bromophenyl)sulfanyl-4-fluorophenyl]acetic acid (PubChem CID 12756950) has the molecular formula C14H10BrFO2S and a molecular weight of 341.20 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)sulfanyl-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)sulfanyl-4-fluorophenyl]acetic acid
PubChem CID12756950
Molecular FormulaC14H10BrFO2S
Molecular Weight341.20 g/mol
Exact Mass339.96
IUPAC Name2-[2-(4-bromophenyl)sulfanyl-4-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(F)cc1Sc1ccc(Br)cc1
InChIInChI=1S/C14H10BrFO2S/c15-10-2-5-12(6-3-10)19-13-8-11(16)4-1-9(13)7-14(17)18/h1-6,8H,7H2,(H,17,18)
InChIKeySYMVIVCWHHUIFD-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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)sulfanyl-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-(4-bromophenyl)sulfanyl-4-fluorophenyl]acetic acid (CID 12756950) is 2-[2-(4-bromophenyl)sulfanyl-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-(4-bromophenyl)sulfanyl-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-(4-bromophenyl)sulfanyl-4-fluorophenyl]acetic acid is O=C(O)Cc1ccc(F)cc1Sc1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)sulfanyl-4-fluorophenyl]acetic acid?
The InChIKey is SYMVIVCWHHUIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO2S/c15-10-2-5-12(6-3-10)19-13-8-11(16)4-1-9(13)7-14(17)18/h1-6,8H,7H2,(H,17,18).
What are the key properties of 2-[2-(4-bromophenyl)sulfanyl-4-fluorophenyl]acetic acid?
2-[2-(4-bromophenyl)sulfanyl-4-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-[2-(4-bromophenyl)sulfanyl-4-fluorophenyl]acetic acid is sourced from PubChem (CID 12756950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).