(2R,3S,4S,5S)-2-fluoro-3,4,5,6-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal

C13H17FO7S — CID 18647290

IUPAC(2R,3S,4S,5S)-2-fluoro-3,4,5,6-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal
SMILESCc1ccc(S(=O)(=O)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](F)C=O)cc1
InChIInChI=1S/C13H17FO7S/c1-7-2-4-8(5-3-7)22(20,21)13(19)12(18)11(17)10(16)9(14)6-15/h2-6,9-13,16-19H,1H3/t9-,10+,11-,12-,13?/m0/s1
InChIKeyOTSNVFNOJCJUJM-DQJFZVCTSA-N
MW336.34 g/mol
LogP-1.29
Rot. Bonds7

About (2R,3S,4S,5S)-2-fluoro-3,4,5,6-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal

(2R,3S,4S,5S)-2-fluoro-3,4,5,6-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal (PubChem CID 18647290) has the molecular formula C13H17FO7S and a molecular weight of 336.34 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2-fluoro-3,4,5,6-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal.

Molecular Properties

Compound Name(2R,3S,4S,5S)-2-fluoro-3,4,5,6-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal
PubChem CID18647290
Molecular FormulaC13H17FO7S
Molecular Weight336.34 g/mol
Exact Mass336.07
IUPAC Name(2R,3S,4S,5S)-2-fluoro-3,4,5,6-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal
SMILESCc1ccc(S(=O)(=O)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](F)C=O)cc1
InChIInChI=1S/C13H17FO7S/c1-7-2-4-8(5-3-7)22(20,21)13(19)12(18)11(17)10(16)9(14)6-15/h2-6,9-13,16-19H,1H3/t9-,10+,11-,12-,13?/m0/s1
InChIKeyOTSNVFNOJCJUJM-DQJFZVCTSA-N
XLogP-1.29
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5S)-2-fluoro-3,4,5,6-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Tosyl-6-deoxygalactose
CID 123133487
Tosylglucose
CID 54543961
6-O-Tosyl-D-glucose
CID 88663681
6-Tosylglucose
CID 129647052
5-Tosyl-arabinose
CID 129648188
4-Tosyl-rhamnose
CID 129769198
2-Tosyl-rhamnose
CID 129769257
3-Tosyl-rhamnose
CID 129769348
(6R)-6-hydroxy-7-[(S)-(4-methylphenyl)sulfinyl]heptan-2-one
CID 134896224
5-Tosyl ribose
CID 172052475
Propane-2,2-diol;(2,3,4,5-tetrahydroxy-6-oxohexyl) 4-methylbenzenesulfonate
CID 54602571
(6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one
CID 11747596

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-2-fluoro-3,4,5,6-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal?
The IUPAC name of (2R,3S,4S,5S)-2-fluoro-3,4,5,6-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal (CID 18647290) is (2R,3S,4S,5S)-2-fluoro-3,4,5,6-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal.
What is the SMILES notation for (2R,3S,4S,5S)-2-fluoro-3,4,5,6-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal?
The canonical SMILES for (2R,3S,4S,5S)-2-fluoro-3,4,5,6-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal is Cc1ccc(S(=O)(=O)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](F)C=O)cc1.
What is the InChIKey of (2R,3S,4S,5S)-2-fluoro-3,4,5,6-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal?
The InChIKey is OTSNVFNOJCJUJM-DQJFZVCTSA-N. The full InChI is InChI=1S/C13H17FO7S/c1-7-2-4-8(5-3-7)22(20,21)13(19)12(18)11(17)10(16)9(14)6-15/h2-6,9-13,16-19H,1H3/t9-,10+,11-,12-,13?/m0/s1.
What are the key properties of (2R,3S,4S,5S)-2-fluoro-3,4,5,6-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal?
(2R,3S,4S,5S)-2-fluoro-3,4,5,6-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal has a molecular weight of 336.34 g/mol, XLogP of -1.29, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-2-fluoro-3,4,5,6-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal is sourced from PubChem (CID 18647290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).