(3S,4S)-5,5,5-trifluoro-4-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]pentanoic acid

C12H13F3O4S — CID 10946823

IUPAC(3S,4S)-5,5,5-trifluoro-4-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]pentanoic acid
SMILESCc1ccc([S@](=O)[C@@H](CC(=O)O)[C@@H](O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O4S/c1-7-2-4-8(5-3-7)20(19)9(6-10(16)17)11(18)12(13,14)15/h2-5,9,11,18H,6H2,1H3,(H,16,17)/t9-,11+,20-/m0/s1
InChIKeyRUIUKJWGGKLRFC-XAJVAHTNSA-N
MW310.29 g/mol
LogP1.87
Rot. Bonds5

About (3S,4S)-5,5,5-trifluoro-4-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]pentanoic acid

(3S,4S)-5,5,5-trifluoro-4-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]pentanoic acid (PubChem CID 10946823) has the molecular formula C12H13F3O4S and a molecular weight of 310.29 g/mol. Its IUPAC name is (3S,4S)-5,5,5-trifluoro-4-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]pentanoic acid.

Molecular Properties

Compound Name(3S,4S)-5,5,5-trifluoro-4-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]pentanoic acid
PubChem CID10946823
Molecular FormulaC12H13F3O4S
Molecular Weight310.29 g/mol
Exact Mass310.05
IUPAC Name(3S,4S)-5,5,5-trifluoro-4-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]pentanoic acid
SMILESCc1ccc([S@](=O)[C@@H](CC(=O)O)[C@@H](O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O4S/c1-7-2-4-8(5-3-7)20(19)9(6-10(16)17)11(18)12(13,14)15/h2-5,9,11,18H,6H2,1H3,(H,16,17)/t9-,11+,20-/m0/s1
InChIKeyRUIUKJWGGKLRFC-XAJVAHTNSA-N
XLogP1.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5,5,5-trifluoro-4-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]pentanoic acid?
The IUPAC name of (3S,4S)-5,5,5-trifluoro-4-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]pentanoic acid (CID 10946823) is (3S,4S)-5,5,5-trifluoro-4-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]pentanoic acid.
What is the SMILES notation for (3S,4S)-5,5,5-trifluoro-4-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]pentanoic acid?
The canonical SMILES for (3S,4S)-5,5,5-trifluoro-4-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]pentanoic acid is Cc1ccc([S@](=O)[C@@H](CC(=O)O)[C@@H](O)C(F)(F)F)cc1.
What is the InChIKey of (3S,4S)-5,5,5-trifluoro-4-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]pentanoic acid?
The InChIKey is RUIUKJWGGKLRFC-XAJVAHTNSA-N. The full InChI is InChI=1S/C12H13F3O4S/c1-7-2-4-8(5-3-7)20(19)9(6-10(16)17)11(18)12(13,14)15/h2-5,9,11,18H,6H2,1H3,(H,16,17)/t9-,11+,20-/m0/s1.
What are the key properties of (3S,4S)-5,5,5-trifluoro-4-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]pentanoic acid?
(3S,4S)-5,5,5-trifluoro-4-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]pentanoic acid has a molecular weight of 310.29 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-5,5,5-trifluoro-4-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]pentanoic acid is sourced from PubChem (CID 10946823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).