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

C13H18O7S — CID 123133487

IUPAC(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal
SMILESCc1ccc(S(=O)(=O)C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)cc1
InChIInChI=1S/C13H18O7S/c1-8-2-4-9(5-3-8)21(19,20)7-11(16)13(18)12(17)10(15)6-14/h2-6,10-13,15-18H,7H2,1H3/t10-,11+,12+,13-/m0/s1
InChIKeyCEIQGXFNETWJNQ-LOWDOPEQSA-N
MW318.35 g/mol
LogP-1.59
Rot. Bonds7

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

(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal (PubChem CID 123133487) has the molecular formula C13H18O7S and a molecular weight of 318.35 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal.

Molecular Properties

Compound Name(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal
PubChem CID123133487
Molecular FormulaC13H18O7S
Molecular Weight318.35 g/mol
Exact Mass318.08
IUPAC Name(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal
SMILESCc1ccc(S(=O)(=O)C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)cc1
InChIInChI=1S/C13H18O7S/c1-8-2-4-9(5-3-8)21(19,20)7-11(16)13(18)12(17)10(15)6-14/h2-6,10-13,15-18H,7H2,1H3/t10-,11+,12+,13-/m0/s1
InChIKeyCEIQGXFNETWJNQ-LOWDOPEQSA-N
XLogP-1.59
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 5-1.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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,4R,5S)-2,3,4,5-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal?
The IUPAC name of (2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal (CID 123133487) is (2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal.
What is the SMILES notation for (2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal?
The canonical SMILES for (2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal is Cc1ccc(S(=O)(=O)C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)cc1.
What is the InChIKey of (2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal?
The InChIKey is CEIQGXFNETWJNQ-LOWDOPEQSA-N. The full InChI is InChI=1S/C13H18O7S/c1-8-2-4-9(5-3-8)21(19,20)7-11(16)13(18)12(17)10(15)6-14/h2-6,10-13,15-18H,7H2,1H3/t10-,11+,12+,13-/m0/s1.
What are the key properties of (2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal?
(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal has a molecular weight of 318.35 g/mol, XLogP of -1.59, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal is sourced from PubChem (CID 123133487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).