2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoic acid

C16H13F2NO4S — CID 2375939

IUPAC2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoic acid
SMILESO=C(COc1ccccc1C(=O)O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H13F2NO4S/c17-16(18)24-11-7-5-10(6-8-11)19-14(20)9-23-13-4-2-1-3-12(13)15(21)22/h1-8,16H,9H2,(H,19,20)(H,21,22)
InChIKeyRUSYUUPLCCGCGN-UHFFFAOYSA-N
MW353.35 g/mol
LogP3.72
Rot. Bonds7

About 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoic acid

2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoic acid (PubChem CID 2375939) has the molecular formula C16H13F2NO4S and a molecular weight of 353.35 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoic acid
PubChem CID2375939
Molecular FormulaC16H13F2NO4S
Molecular Weight353.35 g/mol
Exact Mass353.05
IUPAC Name2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoic acid
SMILESO=C(COc1ccccc1C(=O)O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H13F2NO4S/c17-16(18)24-11-7-5-10(6-8-11)19-14(20)9-23-13-4-2-1-3-12(13)15(21)22/h1-8,16H,9H2,(H,19,20)(H,21,22)
InChIKeyRUSYUUPLCCGCGN-UHFFFAOYSA-N
XLogP3.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoic acid?
The IUPAC name of 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoic acid (CID 2375939) is 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoic acid is O=C(COc1ccccc1C(=O)O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoic acid?
The InChIKey is RUSYUUPLCCGCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO4S/c17-16(18)24-11-7-5-10(6-8-11)19-14(20)9-23-13-4-2-1-3-12(13)15(21)22/h1-8,16H,9H2,(H,19,20)(H,21,22).
What are the key properties of 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoic acid?
2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoic acid has a molecular weight of 353.35 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 2375939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).