(3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-[(S)-(4-methylphenyl)sulfinyl]hexanoic acid

C13H13F5O4S — CID 10937284

IUPAC(3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-[(S)-(4-methylphenyl)sulfinyl]hexanoic acid
SMILESCc1ccc([S@@](=O)[C@H](CC(=O)O)[C@H](O)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H13F5O4S/c1-7-2-4-8(5-3-7)23(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+,23-/m1/s1
InChIKeyOXIWWKYGWSABID-FIPKEAFQSA-N
MW360.30 g/mol
LogP2.50
Rot. Bonds6

About (3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-[(S)-(4-methylphenyl)sulfinyl]hexanoic acid

(3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-[(S)-(4-methylphenyl)sulfinyl]hexanoic acid (PubChem CID 10937284) has the molecular formula C13H13F5O4S and a molecular weight of 360.30 g/mol. Its IUPAC name is (3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-[(S)-(4-methylphenyl)sulfinyl]hexanoic acid.

Molecular Properties

Compound Name(3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-[(S)-(4-methylphenyl)sulfinyl]hexanoic acid
PubChem CID10937284
Molecular FormulaC13H13F5O4S
Molecular Weight360.30 g/mol
Exact Mass360.05
IUPAC Name(3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-[(S)-(4-methylphenyl)sulfinyl]hexanoic acid
SMILESCc1ccc([S@@](=O)[C@H](CC(=O)O)[C@H](O)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H13F5O4S/c1-7-2-4-8(5-3-7)23(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+,23-/m1/s1
InChIKeyOXIWWKYGWSABID-FIPKEAFQSA-N
XLogP2.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-[(S)-(4-methylphenyl)sulfinyl]hexanoic acid with MolForge

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Related Compounds

Jxvgzykzvwoheq-kolcdficsa-
CID 10881933
(4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 10934699
(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
(3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-(4-methylphenyl)sulfanylhexanoic acid
CID 11121471
3-Fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one
CID 10991834
(3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one
CID 11068199
4-Hydroxy-6-(4-trifluoromethylphenylthio)-2-heptanone
CID 14678243
2-[2-[2-(Benzenesulfonyl)-8,8,8-trifluoro-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 19836110
3-Methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoic acid
CID 58198644
4-[4-(Trifluoromethyl)phenyl]sulfonyloxane-4-carboxylic acid
CID 58198668
3-Hydroxy-4-methyl-4-(3-(trifluoromethyl)phenylsulfonyl)-pentanoic acid
CID 58645995

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-[(S)-(4-methylphenyl)sulfinyl]hexanoic acid?
The IUPAC name of (3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-[(S)-(4-methylphenyl)sulfinyl]hexanoic acid (CID 10937284) is (3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-[(S)-(4-methylphenyl)sulfinyl]hexanoic acid.
What is the SMILES notation for (3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-[(S)-(4-methylphenyl)sulfinyl]hexanoic acid?
The canonical SMILES for (3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-[(S)-(4-methylphenyl)sulfinyl]hexanoic acid is Cc1ccc([S@@](=O)[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-[(S)-(4-methylphenyl)sulfinyl]hexanoic acid?
The InChIKey is OXIWWKYGWSABID-FIPKEAFQSA-N. The full InChI is InChI=1S/C13H13F5O4S/c1-7-2-4-8(5-3-7)23(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+,23-/m1/s1.
What are the key properties of (3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-[(S)-(4-methylphenyl)sulfinyl]hexanoic acid?
(3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-[(S)-(4-methylphenyl)sulfinyl]hexanoic acid has a molecular weight of 360.30 g/mol, XLogP of 2.50, 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-[(S)-(4-methylphenyl)sulfinyl]hexanoic acid is sourced from PubChem (CID 10937284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).