2-[4-[(3-chloro-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid

C15H12ClFO3S — CID 103040683

IUPAC2-[4-[(3-chloro-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)Cc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C15H12ClFO3S/c16-13-7-11(3-6-14(13)17)9-21(20)12-4-1-10(2-5-12)8-15(18)19/h1-7H,8-9H2,(H,18,19)
InChIKeyGYSCWVCEDWWRPO-UHFFFAOYSA-N
MW326.78 g/mol
LogP3.41
Rot. Bonds5

About 2-[4-[(3-chloro-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid

2-[4-[(3-chloro-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid (PubChem CID 103040683) has the molecular formula C15H12ClFO3S and a molecular weight of 326.78 g/mol. Its IUPAC name is 2-[4-[(3-chloro-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-chloro-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid
PubChem CID103040683
Molecular FormulaC15H12ClFO3S
Molecular Weight326.78 g/mol
Exact Mass326.02
IUPAC Name2-[4-[(3-chloro-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)Cc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C15H12ClFO3S/c16-13-7-11(3-6-14(13)17)9-21(20)12-4-1-10(2-5-12)8-15(18)19/h1-7H,8-9H2,(H,18,19)
InChIKeyGYSCWVCEDWWRPO-UHFFFAOYSA-N
XLogP3.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(3-bromo-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64929573
2-[4-[(2,4-dichlorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64929177
2-[4-[(2-chloro-6-fluorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64928585
4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid
CID 107885639
(3-chloro-4-fluorophenyl)methanesulfinic acid
CID 165449429
2-[4-[(4-bromo-2-fluorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64927201
(3-chloro-4-fluorophenyl)methanesulfinate
CID 175536227
1-(3-chloro-4-fluorophenyl)sulfinyl-3-(4-fluorophenyl)propan-2-one
CID 115477416
4-bromo-2-[(3-chloro-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 103040691
4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190837
2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid
CID 64927206
2-[4-[(5-bromo-3-pyridinyl)methylsulfinyl]phenyl]acetic acid
CID 104808183

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3-chloro-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid (CID 103040683) is 2-[4-[(3-chloro-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3-chloro-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3-chloro-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid is O=C(O)Cc1ccc(S(=O)Cc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 2-[4-[(3-chloro-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid?
The InChIKey is GYSCWVCEDWWRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO3S/c16-13-7-11(3-6-14(13)17)9-21(20)12-4-1-10(2-5-12)8-15(18)19/h1-7H,8-9H2,(H,18,19).
What are the key properties of 2-[4-[(3-chloro-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid?
2-[4-[(3-chloro-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid has a molecular weight of 326.78 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid is sourced from PubChem (CID 103040683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).