2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid

C8H3F5O2S — CID 16773551

IUPAC2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid
SMILESO=C(O)CSc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H3F5O2S/c9-3-4(10)6(12)8(7(13)5(3)11)16-1-2(14)15/h1H2,(H,14,15)
InChIKeyZBWWGASLEPQHRV-UHFFFAOYSA-N
MW258.17 g/mol
LogP2.56
Rot. Bonds3

About 2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid

2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid (PubChem CID 16773551) has the molecular formula C8H3F5O2S and a molecular weight of 258.17 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid
PubChem CID16773551
Molecular FormulaC8H3F5O2S
Molecular Weight258.17 g/mol
Exact Mass257.98
IUPAC Name2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid
SMILESO=C(O)CSc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H3F5O2S/c9-3-4(10)6(12)8(7(13)5(3)11)16-1-2(14)15/h1H2,(H,14,15)
InChIKeyZBWWGASLEPQHRV-UHFFFAOYSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.17
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid?
The IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid (CID 16773551) is 2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid?
The canonical SMILES for 2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid is O=C(O)CSc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid?
The InChIKey is ZBWWGASLEPQHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F5O2S/c9-3-4(10)6(12)8(7(13)5(3)11)16-1-2(14)15/h1H2,(H,14,15).
What are the key properties of 2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid?
2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid has a molecular weight of 258.17 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid is sourced from PubChem (CID 16773551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).