2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid

C9H7ClF2O3S — CID 114790846

IUPAC2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)S(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C9H7ClF2O3S/c10-7-3-1-6(2-4-7)5-16(15)9(11,12)8(13)14/h1-4H,5H2,(H,13,14)
InChIKeySYPMECIPAIPNML-UHFFFAOYSA-N
MW268.67 g/mol
LogP2.27
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid

2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid (PubChem CID 114790846) has the molecular formula C9H7ClF2O3S and a molecular weight of 268.67 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid
PubChem CID114790846
Molecular FormulaC9H7ClF2O3S
Molecular Weight268.67 g/mol
Exact Mass267.98
IUPAC Name2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)S(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C9H7ClF2O3S/c10-7-3-1-6(2-4-7)5-16(15)9(11,12)8(13)14/h1-4H,5H2,(H,13,14)
InChIKeySYPMECIPAIPNML-UHFFFAOYSA-N
XLogP2.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.67
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid (CID 114790846) is 2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid is O=C(O)C(F)(F)S(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid?
The InChIKey is SYPMECIPAIPNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O3S/c10-7-3-1-6(2-4-7)5-16(15)9(11,12)8(13)14/h1-4H,5H2,(H,13,14).
What are the key properties of 2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid?
2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid has a molecular weight of 268.67 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 114790846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).