2-[bis(4-chlorophenyl)methylsulfanyl]-4,4-difluoro-3-oxobutanoic acid

C17H12Cl2F2O3S — CID 22049815

IUPAC2-[bis(4-chlorophenyl)methylsulfanyl]-4,4-difluoro-3-oxobutanoic acid
SMILESO=C(O)C(SC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)C(F)F
InChIInChI=1S/C17H12Cl2F2O3S/c18-11-5-1-9(2-6-11)14(10-3-7-12(19)8-4-10)25-15(17(23)24)13(22)16(20)21/h1-8,14-16H,(H,23,24)
InChIKeyOXIAWYKOGJXHCK-UHFFFAOYSA-N
MW405.25 g/mol
LogP5.10
Rot. Bonds7

About 2-[bis(4-chlorophenyl)methylsulfanyl]-4,4-difluoro-3-oxobutanoic acid

2-[bis(4-chlorophenyl)methylsulfanyl]-4,4-difluoro-3-oxobutanoic acid (PubChem CID 22049815) has the molecular formula C17H12Cl2F2O3S and a molecular weight of 405.25 g/mol. Its IUPAC name is 2-[bis(4-chlorophenyl)methylsulfanyl]-4,4-difluoro-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[bis(4-chlorophenyl)methylsulfanyl]-4,4-difluoro-3-oxobutanoic acid
PubChem CID22049815
Molecular FormulaC17H12Cl2F2O3S
Molecular Weight405.25 g/mol
Exact Mass403.99
IUPAC Name2-[bis(4-chlorophenyl)methylsulfanyl]-4,4-difluoro-3-oxobutanoic acid
SMILESO=C(O)C(SC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)C(F)F
InChIInChI=1S/C17H12Cl2F2O3S/c18-11-5-1-9(2-6-11)14(10-3-7-12(19)8-4-10)25-15(17(23)24)13(22)16(20)21/h1-8,14-16H,(H,23,24)
InChIKeyOXIAWYKOGJXHCK-UHFFFAOYSA-N
XLogP5.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.25
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-2-fluoroacetic acid
CID 12602113
2-amino-3-(4-chlorophenyl)-3-fluoropropanoic acid
CID 12799522
(2S)-2-(4-chlorophenyl)-2-hydroxyacetic acid
CID 785083
2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid
CID 90150684
1,3-dichloro-1,3-bis(4-chlorophenyl)propan-2-one
CID 151410924
(2R)-2-(4-chlorophenyl)-2-phenylacetic acid
CID 7009399
2-amino-3-(4-chlorophenyl)butanoic acid
CID 12743550
(2S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoic acid
CID 156800867
(4-chlorophenyl)-fluoromethanol
CID 174952192
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 112777251
1-[bis(4-chlorophenyl)methylsulfanyl]propan-2-one
CID 22049857
(2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid
CID 67539036

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-chlorophenyl)methylsulfanyl]-4,4-difluoro-3-oxobutanoic acid?
The IUPAC name of 2-[bis(4-chlorophenyl)methylsulfanyl]-4,4-difluoro-3-oxobutanoic acid (CID 22049815) is 2-[bis(4-chlorophenyl)methylsulfanyl]-4,4-difluoro-3-oxobutanoic acid.
What is the SMILES notation for 2-[bis(4-chlorophenyl)methylsulfanyl]-4,4-difluoro-3-oxobutanoic acid?
The canonical SMILES for 2-[bis(4-chlorophenyl)methylsulfanyl]-4,4-difluoro-3-oxobutanoic acid is O=C(O)C(SC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)C(F)F.
What is the InChIKey of 2-[bis(4-chlorophenyl)methylsulfanyl]-4,4-difluoro-3-oxobutanoic acid?
The InChIKey is OXIAWYKOGJXHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F2O3S/c18-11-5-1-9(2-6-11)14(10-3-7-12(19)8-4-10)25-15(17(23)24)13(22)16(20)21/h1-8,14-16H,(H,23,24).
What are the key properties of 2-[bis(4-chlorophenyl)methylsulfanyl]-4,4-difluoro-3-oxobutanoic acid?
2-[bis(4-chlorophenyl)methylsulfanyl]-4,4-difluoro-3-oxobutanoic acid has a molecular weight of 405.25 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-chlorophenyl)methylsulfanyl]-4,4-difluoro-3-oxobutanoic acid is sourced from PubChem (CID 22049815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).