2-[4-[(4-bromo-2-fluorophenyl)methylsulfinyl]phenyl]acetic acid

C15H12BrFO3S — CID 64927201

IUPAC2-[4-[(4-bromo-2-fluorophenyl)methylsulfinyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)Cc2ccc(Br)cc2F)cc1
InChIInChI=1S/C15H12BrFO3S/c16-12-4-3-11(14(17)8-12)9-21(20)13-5-1-10(2-6-13)7-15(18)19/h1-6,8H,7,9H2,(H,18,19)
InChIKeyMXBBWMQSFSMCNE-UHFFFAOYSA-N
MW371.23 g/mol
LogP3.52
Rot. Bonds5

About 2-[4-[(4-bromo-2-fluorophenyl)methylsulfinyl]phenyl]acetic acid

2-[4-[(4-bromo-2-fluorophenyl)methylsulfinyl]phenyl]acetic acid (PubChem CID 64927201) has the molecular formula C15H12BrFO3S and a molecular weight of 371.23 g/mol. Its IUPAC name is 2-[4-[(4-bromo-2-fluorophenyl)methylsulfinyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-bromo-2-fluorophenyl)methylsulfinyl]phenyl]acetic acid
PubChem CID64927201
Molecular FormulaC15H12BrFO3S
Molecular Weight371.23 g/mol
Exact Mass369.97
IUPAC Name2-[4-[(4-bromo-2-fluorophenyl)methylsulfinyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)Cc2ccc(Br)cc2F)cc1
InChIInChI=1S/C15H12BrFO3S/c16-12-4-3-11(14(17)8-12)9-21(20)13-5-1-10(2-6-13)7-15(18)19/h1-6,8H,7,9H2,(H,18,19)
InChIKeyMXBBWMQSFSMCNE-UHFFFAOYSA-N
XLogP3.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-2-fluorophenyl)methylsulfinyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-bromo-2-fluorophenyl)methylsulfinyl]phenyl]acetic acid (CID 64927201) is 2-[4-[(4-bromo-2-fluorophenyl)methylsulfinyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-bromo-2-fluorophenyl)methylsulfinyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-bromo-2-fluorophenyl)methylsulfinyl]phenyl]acetic acid is O=C(O)Cc1ccc(S(=O)Cc2ccc(Br)cc2F)cc1.
What is the InChIKey of 2-[4-[(4-bromo-2-fluorophenyl)methylsulfinyl]phenyl]acetic acid?
The InChIKey is MXBBWMQSFSMCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO3S/c16-12-4-3-11(14(17)8-12)9-21(20)13-5-1-10(2-6-13)7-15(18)19/h1-6,8H,7,9H2,(H,18,19).
What are the key properties of 2-[4-[(4-bromo-2-fluorophenyl)methylsulfinyl]phenyl]acetic acid?
2-[4-[(4-bromo-2-fluorophenyl)methylsulfinyl]phenyl]acetic acid has a molecular weight of 371.23 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-2-fluorophenyl)methylsulfinyl]phenyl]acetic acid is sourced from PubChem (CID 64927201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).