3-[4-(difluoromethylsulfanyl)phenyl]-2-fluorobenzoic acid

C14H9F3O2S — CID 107957106

IUPAC3-[4-(difluoromethylsulfanyl)phenyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(-c2ccc(SC(F)F)cc2)c1F
InChIInChI=1S/C14H9F3O2S/c15-12-10(2-1-3-11(12)13(18)19)8-4-6-9(7-5-8)20-14(16)17/h1-7,14H,(H,18,19)
InChIKeyDPGMSBRZIGUFDS-UHFFFAOYSA-N
MW298.29 g/mol
LogP4.51
Rot. Bonds4

About 3-[4-(difluoromethylsulfanyl)phenyl]-2-fluorobenzoic acid

3-[4-(difluoromethylsulfanyl)phenyl]-2-fluorobenzoic acid (PubChem CID 107957106) has the molecular formula C14H9F3O2S and a molecular weight of 298.29 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfanyl)phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfanyl)phenyl]-2-fluorobenzoic acid
PubChem CID107957106
Molecular FormulaC14H9F3O2S
Molecular Weight298.29 g/mol
Exact Mass298.03
IUPAC Name3-[4-(difluoromethylsulfanyl)phenyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(-c2ccc(SC(F)F)cc2)c1F
InChIInChI=1S/C14H9F3O2S/c15-12-10(2-1-3-11(12)13(18)19)8-4-6-9(7-5-8)20-14(16)17/h1-7,14H,(H,18,19)
InChIKeyDPGMSBRZIGUFDS-UHFFFAOYSA-N
XLogP4.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethylsulfanyl)phenyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[4-(difluoromethylsulfanyl)phenyl]-2-fluorobenzoic acid (CID 107957106) is 3-[4-(difluoromethylsulfanyl)phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[4-(difluoromethylsulfanyl)phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[4-(difluoromethylsulfanyl)phenyl]-2-fluorobenzoic acid is O=C(O)c1cccc(-c2ccc(SC(F)F)cc2)c1F.
What is the InChIKey of 3-[4-(difluoromethylsulfanyl)phenyl]-2-fluorobenzoic acid?
The InChIKey is DPGMSBRZIGUFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O2S/c15-12-10(2-1-3-11(12)13(18)19)8-4-6-9(7-5-8)20-14(16)17/h1-7,14H,(H,18,19).
What are the key properties of 3-[4-(difluoromethylsulfanyl)phenyl]-2-fluorobenzoic acid?
3-[4-(difluoromethylsulfanyl)phenyl]-2-fluorobenzoic acid has a molecular weight of 298.29 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethylsulfanyl)phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 107957106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).