2-[(3,5-difluorophenyl)methylsulfinyl]acetic acid

C9H8F2O3S — CID 105407392

IUPAC2-[(3,5-difluorophenyl)methylsulfinyl]acetic acid
SMILESO=C(O)CS(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C9H8F2O3S/c10-7-1-6(2-8(11)3-7)4-15(14)5-9(12)13/h1-3H,4-5H2,(H,12,13)
InChIKeyIHZXPKSISANPOU-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.30
Rot. Bonds4

About 2-[(3,5-difluorophenyl)methylsulfinyl]acetic acid

2-[(3,5-difluorophenyl)methylsulfinyl]acetic acid (PubChem CID 105407392) has the molecular formula C9H8F2O3S and a molecular weight of 234.22 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methylsulfinyl]acetic acid.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methylsulfinyl]acetic acid
PubChem CID105407392
Molecular FormulaC9H8F2O3S
Molecular Weight234.22 g/mol
Exact Mass234.02
IUPAC Name2-[(3,5-difluorophenyl)methylsulfinyl]acetic acid
SMILESO=C(O)CS(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C9H8F2O3S/c10-7-1-6(2-8(11)3-7)4-15(14)5-9(12)13/h1-3H,4-5H2,(H,12,13)
InChIKeyIHZXPKSISANPOU-UHFFFAOYSA-N
XLogP1.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-methyl-3-pyridinyl)methylsulfinyl]acetic acid
CID 102878236
2-[(4-carbamoyl-2-fluorophenyl)methylsulfinyl]acetic acid
CID 60982846
5-[(3,5-difluorophenyl)methylsulfinyl]-2-methylbenzoic acid
CID 105407425
2-[(2,4-dichlorophenyl)methylsulfinyl]acetic acid
CID 60982109
2-[(S)-(2,5-dimethylphenyl)methylsulfinyl]acetic acid
CID 94208367
2-[(2,5-dimethylphenyl)methylsulfinyl]acetic acid
CID 61481698
3-fluoro-5-(propylsulfinylmethyl)aniline
CID 112648873
acetic acid;1,3,5-trifluorobenzene
CID 162178148
4-(3,5-difluorophenyl)-3-methylbutanoic acid
CID 105411374
3-(3,5-difluorophenyl)propanoic acid;fluorobenzene
CID 144589467
(3,5-difluorophenyl)methyl hydrogen sulfite
CID 174745907
N-benzyl-2-[(4-fluorophenyl)methylsulfinyl]acetamide
CID 123100558

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methylsulfinyl]acetic acid?
The IUPAC name of 2-[(3,5-difluorophenyl)methylsulfinyl]acetic acid (CID 105407392) is 2-[(3,5-difluorophenyl)methylsulfinyl]acetic acid.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methylsulfinyl]acetic acid?
The canonical SMILES for 2-[(3,5-difluorophenyl)methylsulfinyl]acetic acid is O=C(O)CS(=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of 2-[(3,5-difluorophenyl)methylsulfinyl]acetic acid?
The InChIKey is IHZXPKSISANPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O3S/c10-7-1-6(2-8(11)3-7)4-15(14)5-9(12)13/h1-3H,4-5H2,(H,12,13).
What are the key properties of 2-[(3,5-difluorophenyl)methylsulfinyl]acetic acid?
2-[(3,5-difluorophenyl)methylsulfinyl]acetic acid has a molecular weight of 234.22 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methylsulfinyl]acetic acid is sourced from PubChem (CID 105407392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).