2-(3-chloro-2-methylsulfanylphenyl)-2,2-difluoroacetic acid

C9H7ClF2O2S — CID 166132543

IUPAC2-(3-chloro-2-methylsulfanylphenyl)-2,2-difluoroacetic acid
SMILESCSc1c(Cl)cccc1C(F)(F)C(=O)O
InChIInChI=1S/C9H7ClF2O2S/c1-15-7-5(3-2-4-6(7)10)9(11,12)8(13)14/h2-4H,1H3,(H,13,14)
InChIKeyCEZUUOJMVXDKAJ-UHFFFAOYSA-N
MW252.67 g/mol
LogP3.24
Rot. Bonds3

About 2-(3-chloro-2-methylsulfanylphenyl)-2,2-difluoroacetic acid

2-(3-chloro-2-methylsulfanylphenyl)-2,2-difluoroacetic acid (PubChem CID 166132543) has the molecular formula C9H7ClF2O2S and a molecular weight of 252.67 g/mol. Its IUPAC name is 2-(3-chloro-2-methylsulfanylphenyl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(3-chloro-2-methylsulfanylphenyl)-2,2-difluoroacetic acid
PubChem CID166132543
Molecular FormulaC9H7ClF2O2S
Molecular Weight252.67 g/mol
Exact Mass251.98
IUPAC Name2-(3-chloro-2-methylsulfanylphenyl)-2,2-difluoroacetic acid
SMILESCSc1c(Cl)cccc1C(F)(F)C(=O)O
InChIInChI=1S/C9H7ClF2O2S/c1-15-7-5(3-2-4-6(7)10)9(11,12)8(13)14/h2-4H,1H3,(H,13,14)
InChIKeyCEZUUOJMVXDKAJ-UHFFFAOYSA-N
XLogP3.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.67
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-2-ethylphenyl)-2,2-difluoroacetic acid
CID 53429986
2,2-difluoro-2-(2-fluorophenyl)acetic acid
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2-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-difluoroacetic acid
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2-(3-chloro-2-fluorophenyl)-2-fluoropropanoic acid
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2-(4-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroacetic acid
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CID 151968365
azane;2-(2-chloro-3-nitrophenyl)-2,2-difluoroacetic acid
CID 174219269
2-(2-chlorophenyl)-2,2-difluoroacetyl fluoride
CID 118255532
2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid
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1-chloro-2-methylsulfanyl-3-propan-2-ylbenzene
CID 142329867
2,2-difluoro-2-[2-(2-fluorophenyl)phenyl]acetic acid
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4-chloro-2-fluoro-3-methylsulfanylbenzoic acid
CID 54132041

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylsulfanylphenyl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(3-chloro-2-methylsulfanylphenyl)-2,2-difluoroacetic acid (CID 166132543) is 2-(3-chloro-2-methylsulfanylphenyl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(3-chloro-2-methylsulfanylphenyl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(3-chloro-2-methylsulfanylphenyl)-2,2-difluoroacetic acid is CSc1c(Cl)cccc1C(F)(F)C(=O)O.
What is the InChIKey of 2-(3-chloro-2-methylsulfanylphenyl)-2,2-difluoroacetic acid?
The InChIKey is CEZUUOJMVXDKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O2S/c1-15-7-5(3-2-4-6(7)10)9(11,12)8(13)14/h2-4H,1H3,(H,13,14).
What are the key properties of 2-(3-chloro-2-methylsulfanylphenyl)-2,2-difluoroacetic acid?
2-(3-chloro-2-methylsulfanylphenyl)-2,2-difluoroacetic acid has a molecular weight of 252.67 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylsulfanylphenyl)-2,2-difluoroacetic acid is sourced from PubChem (CID 166132543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).