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

C8H3F5O3S — CID 175025424

IUPAC2-hydroxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid
SMILESO=C(O)C(O)Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H3F5O3S/c9-1-2(10)4(12)6(5(13)3(1)11)17-8(16)7(14)15/h8,16H,(H,14,15)
InChIKeyIEDXPCCIOCFDJK-UHFFFAOYSA-N
MW274.17 g/mol
LogP1.88
Rot. Bonds3

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

2-hydroxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid (PubChem CID 175025424) has the molecular formula C8H3F5O3S and a molecular weight of 274.17 g/mol. Its IUPAC name is 2-hydroxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-hydroxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid
PubChem CID175025424
Molecular FormulaC8H3F5O3S
Molecular Weight274.17 g/mol
Exact Mass273.97
IUPAC Name2-hydroxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid
SMILESO=C(O)C(O)Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H3F5O3S/c9-1-2(10)4(12)6(5(13)3(1)11)17-8(16)7(14)15/h8,16H,(H,14,15)
InChIKeyIEDXPCCIOCFDJK-UHFFFAOYSA-N
XLogP1.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid
CID 64916530
(2R)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide
CID 7467364
(2S)-2-hydroxy-2-phenylsulfanylacetic acid
CID 69088951
2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid
CID 16773551
azane;2-[carboxy(hydroxy)methyl]sulfanyl-2-hydroxyacetic acid
CID 173002531
2,2-bis(2,3,4,5,6-pentafluorophenyl)acetic acid
CID 12571911
2-[[carboxy(hydroxy)methyl]tetrasulfanyl]-2-hydroxyacetic acid
CID 21467021
3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid
CID 16778450
2-hydroxyacetic acid;2-hydroxy-2-phenylsulfanylacetic acid
CID 67936017
S-[(2,3,4,5,6-pentafluorophenyl)carbamoyl] N-(2,3,4,5,6-pentafluorophenyl)carbamothioate
CID 87473950
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
(2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate
CID 117051226

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid?
The IUPAC name of 2-hydroxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid (CID 175025424) is 2-hydroxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid.
What is the SMILES notation for 2-hydroxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid?
The canonical SMILES for 2-hydroxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid is O=C(O)C(O)Sc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-hydroxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid?
The InChIKey is IEDXPCCIOCFDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F5O3S/c9-1-2(10)4(12)6(5(13)3(1)11)17-8(16)7(14)15/h8,16H,(H,14,15).
What are the key properties of 2-hydroxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid?
2-hydroxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid has a molecular weight of 274.17 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid is sourced from PubChem (CID 175025424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).