(2R,3S,4S)-2,3,4-trihydroxy-5-(trifluoromethylsulfanyl)pentanal

C6H9F3O4S — CID 21121294

IUPAC(2R,3S,4S)-2,3,4-trihydroxy-5-(trifluoromethylsulfanyl)pentanal
SMILESO=C[C@H](O)[C@H](O)[C@H](O)CSC(F)(F)F
InChIInChI=1S/C6H9F3O4S/c7-6(8,9)14-2-4(12)5(13)3(11)1-10/h1,3-5,11-13H,2H2/t3-,4+,5-/m0/s1
InChIKeyKIBXDRNVLSBOGC-LMVFSUKVSA-N
MW234.19 g/mol
LogP-0.48
Rot. Bonds5

About (2R,3S,4S)-2,3,4-trihydroxy-5-(trifluoromethylsulfanyl)pentanal

(2R,3S,4S)-2,3,4-trihydroxy-5-(trifluoromethylsulfanyl)pentanal (PubChem CID 21121294) has the molecular formula C6H9F3O4S and a molecular weight of 234.19 g/mol. Its IUPAC name is (2R,3S,4S)-2,3,4-trihydroxy-5-(trifluoromethylsulfanyl)pentanal.

Molecular Properties

Compound Name(2R,3S,4S)-2,3,4-trihydroxy-5-(trifluoromethylsulfanyl)pentanal
PubChem CID21121294
Molecular FormulaC6H9F3O4S
Molecular Weight234.19 g/mol
Exact Mass234.02
IUPAC Name(2R,3S,4S)-2,3,4-trihydroxy-5-(trifluoromethylsulfanyl)pentanal
SMILESO=C[C@H](O)[C@H](O)[C@H](O)CSC(F)(F)F
InChIInChI=1S/C6H9F3O4S/c7-6(8,9)14-2-4(12)5(13)3(11)1-10/h1,3-5,11-13H,2H2/t3-,4+,5-/m0/s1
InChIKeyKIBXDRNVLSBOGC-LMVFSUKVSA-N
XLogP-0.48
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2,3,4-trihydroxy-5-(trifluoromethylsulfanyl)pentanal?
The IUPAC name of (2R,3S,4S)-2,3,4-trihydroxy-5-(trifluoromethylsulfanyl)pentanal (CID 21121294) is (2R,3S,4S)-2,3,4-trihydroxy-5-(trifluoromethylsulfanyl)pentanal.
What is the SMILES notation for (2R,3S,4S)-2,3,4-trihydroxy-5-(trifluoromethylsulfanyl)pentanal?
The canonical SMILES for (2R,3S,4S)-2,3,4-trihydroxy-5-(trifluoromethylsulfanyl)pentanal is O=C[C@H](O)[C@H](O)[C@H](O)CSC(F)(F)F.
What is the InChIKey of (2R,3S,4S)-2,3,4-trihydroxy-5-(trifluoromethylsulfanyl)pentanal?
The InChIKey is KIBXDRNVLSBOGC-LMVFSUKVSA-N. The full InChI is InChI=1S/C6H9F3O4S/c7-6(8,9)14-2-4(12)5(13)3(11)1-10/h1,3-5,11-13H,2H2/t3-,4+,5-/m0/s1.
What are the key properties of (2R,3S,4S)-2,3,4-trihydroxy-5-(trifluoromethylsulfanyl)pentanal?
(2R,3S,4S)-2,3,4-trihydroxy-5-(trifluoromethylsulfanyl)pentanal has a molecular weight of 234.19 g/mol, XLogP of -0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2,3,4-trihydroxy-5-(trifluoromethylsulfanyl)pentanal is sourced from PubChem (CID 21121294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).