2,2-difluoro-2-(3-propan-2-ylsulfanylphenyl)acetic acid

C11H12F2O2S — CID 105425708

IUPAC2,2-difluoro-2-(3-propan-2-ylsulfanylphenyl)acetic acid
SMILESCC(C)Sc1cccc(C(F)(F)C(=O)O)c1
InChIInChI=1S/C11H12F2O2S/c1-7(2)16-9-5-3-4-8(6-9)11(12,13)10(14)15/h3-7H,1-2H3,(H,14,15)
InChIKeyZHWVYDXBHUPLRV-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.36
Rot. Bonds4

About 2,2-difluoro-2-(3-propan-2-ylsulfanylphenyl)acetic acid

2,2-difluoro-2-(3-propan-2-ylsulfanylphenyl)acetic acid (PubChem CID 105425708) has the molecular formula C11H12F2O2S and a molecular weight of 246.28 g/mol. Its IUPAC name is 2,2-difluoro-2-(3-propan-2-ylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(3-propan-2-ylsulfanylphenyl)acetic acid
PubChem CID105425708
Molecular FormulaC11H12F2O2S
Molecular Weight246.28 g/mol
Exact Mass246.05
IUPAC Name2,2-difluoro-2-(3-propan-2-ylsulfanylphenyl)acetic acid
SMILESCC(C)Sc1cccc(C(F)(F)C(=O)O)c1
InChIInChI=1S/C11H12F2O2S/c1-7(2)16-9-5-3-4-8(6-9)11(12,13)10(14)15/h3-7H,1-2H3,(H,14,15)
InChIKeyZHWVYDXBHUPLRV-UHFFFAOYSA-N
XLogP3.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-tert-butylphenyl)-2,2-difluoroacetic acid
CID 105425731
2,2-difluoro-2-[3-(2-methylpropyl)phenyl]acetic acid
CID 116545513
2,2-difluoro-2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]acetic acid
CID 162738000
2-(3-bromophenyl)-2,2-difluoroacetic acid
CID 28740330
2-(3-propan-2-ylsulfanylphenyl)acetic acid
CID 105425695
2-[3-(trifluoromethyl)phenyl]sulfanylpropanehydrazide
CID 63580292
2,2-difluoro-2-phenylacetic acid;silver
CID 87172236
2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 62916357
(2S)-N-[4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 7484755
2-(3,4-dimethylphenyl)-2,2-difluoroacetic acid
CID 39058323
1-chloro-3-propan-2-ylsulfanylbenzene
CID 12763281
ethane;1-methyl-3-propan-2-ylsulfanylbenzene
CID 172609121

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(3-propan-2-ylsulfanylphenyl)acetic acid?
The IUPAC name of 2,2-difluoro-2-(3-propan-2-ylsulfanylphenyl)acetic acid (CID 105425708) is 2,2-difluoro-2-(3-propan-2-ylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2,2-difluoro-2-(3-propan-2-ylsulfanylphenyl)acetic acid?
The canonical SMILES for 2,2-difluoro-2-(3-propan-2-ylsulfanylphenyl)acetic acid is CC(C)Sc1cccc(C(F)(F)C(=O)O)c1.
What is the InChIKey of 2,2-difluoro-2-(3-propan-2-ylsulfanylphenyl)acetic acid?
The InChIKey is ZHWVYDXBHUPLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2S/c1-7(2)16-9-5-3-4-8(6-9)11(12,13)10(14)15/h3-7H,1-2H3,(H,14,15).
What are the key properties of 2,2-difluoro-2-(3-propan-2-ylsulfanylphenyl)acetic acid?
2,2-difluoro-2-(3-propan-2-ylsulfanylphenyl)acetic acid has a molecular weight of 246.28 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(3-propan-2-ylsulfanylphenyl)acetic acid is sourced from PubChem (CID 105425708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).