(3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-(4-methylphenyl)sulfanylhexanoic acid

C13H13F5O3S — CID 11121471

IUPAC(3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-(4-methylphenyl)sulfanylhexanoic acid
SMILESCc1ccc(S[C@H](CC(=O)O)[C@H](O)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H13F5O3S/c1-7-2-4-8(5-3-7)22-9(6-10(19)20)11(21)12(14,15)13(16,17)18/h2-5,9,11,21H,6H2,1H3,(H,19,20)/t9-,11+/m1/s1
InChIKeyLCLHLYNKLVLFLH-KOLCDFICSA-N
MW344.30 g/mol
LogP3.49
Rot. Bonds6

About (3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-(4-methylphenyl)sulfanylhexanoic acid

(3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-(4-methylphenyl)sulfanylhexanoic acid (PubChem CID 11121471) has the molecular formula C13H13F5O3S and a molecular weight of 344.30 g/mol. Its IUPAC name is (3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-(4-methylphenyl)sulfanylhexanoic acid.

Molecular Properties

Compound Name(3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-(4-methylphenyl)sulfanylhexanoic acid
PubChem CID11121471
Molecular FormulaC13H13F5O3S
Molecular Weight344.30 g/mol
Exact Mass344.05
IUPAC Name(3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-(4-methylphenyl)sulfanylhexanoic acid
SMILESCc1ccc(S[C@H](CC(=O)O)[C@H](O)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H13F5O3S/c1-7-2-4-8(5-3-7)22-9(6-10(19)20)11(21)12(14,15)13(16,17)18/h2-5,9,11,21H,6H2,1H3,(H,19,20)/t9-,11+/m1/s1
InChIKeyLCLHLYNKLVLFLH-KOLCDFICSA-N
XLogP3.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methylphenyl)sulfanylhexanoic acid
CID 85893591
Jxvgzykzvwoheq-kolcdficsa-
CID 10881933
(4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 10934699
(3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-[(S)-(4-methylphenyl)sulfinyl]hexanoic acid
CID 10937284
(4S,5R)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 10967764
(4R,5S)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one
CID 11045625
Ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpent-4-enoate
CID 132546128
4-Hydroxy-6-(4-trifluoromethylphenylthio)2-hexanone
CID 14534472
4-Hydroxy-6-(4-trifluoromethylphenylthio)-2-heptanone
CID 14678243
4-Hydroxy-5-methyl-6-(4-trifluoromethylphenylthio)-2-hexanone
CID 14678244
4-{[4-(Trifluoromethyl)phenyl]thio}butanoic acid
CID 20357098
1-Hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one
CID 23057538

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-(4-methylphenyl)sulfanylhexanoic acid?
The IUPAC name of (3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-(4-methylphenyl)sulfanylhexanoic acid (CID 11121471) is (3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-(4-methylphenyl)sulfanylhexanoic acid.
What is the SMILES notation for (3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-(4-methylphenyl)sulfanylhexanoic acid?
The canonical SMILES for (3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-(4-methylphenyl)sulfanylhexanoic acid is Cc1ccc(S[C@H](CC(=O)O)[C@H](O)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-(4-methylphenyl)sulfanylhexanoic acid?
The InChIKey is LCLHLYNKLVLFLH-KOLCDFICSA-N. The full InChI is InChI=1S/C13H13F5O3S/c1-7-2-4-8(5-3-7)22-9(6-10(19)20)11(21)12(14,15)13(16,17)18/h2-5,9,11,21H,6H2,1H3,(H,19,20)/t9-,11+/m1/s1.
What are the key properties of (3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-(4-methylphenyl)sulfanylhexanoic acid?
(3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-(4-methylphenyl)sulfanylhexanoic acid has a molecular weight of 344.30 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-(4-methylphenyl)sulfanylhexanoic acid is sourced from PubChem (CID 11121471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).