(2R,3R,4R)-2,3,4,5-tetrahydroxy-5-(4-methylphenyl)sulfonylpentanal

C12H16O7S — CID 88704819

IUPAC(2R,3R,4R)-2,3,4,5-tetrahydroxy-5-(4-methylphenyl)sulfonylpentanal
SMILESCc1ccc(S(=O)(=O)C(O)[C@H](O)[C@H](O)[C@@H](O)C=O)cc1
InChIInChI=1S/C12H16O7S/c1-7-2-4-8(5-3-7)20(18,19)12(17)11(16)10(15)9(14)6-13/h2-6,9-12,14-17H,1H3/t9-,10+,11+,12?/m0/s1
InChIKeyHYUDMUPWOACZAW-YZTHKRDXSA-N
MW304.32 g/mol
LogP-1.63
Rot. Bonds6

About (2R,3R,4R)-2,3,4,5-tetrahydroxy-5-(4-methylphenyl)sulfonylpentanal

(2R,3R,4R)-2,3,4,5-tetrahydroxy-5-(4-methylphenyl)sulfonylpentanal (PubChem CID 88704819) has the molecular formula C12H16O7S and a molecular weight of 304.32 g/mol. Its IUPAC name is (2R,3R,4R)-2,3,4,5-tetrahydroxy-5-(4-methylphenyl)sulfonylpentanal.

Molecular Properties

Compound Name(2R,3R,4R)-2,3,4,5-tetrahydroxy-5-(4-methylphenyl)sulfonylpentanal
PubChem CID88704819
Molecular FormulaC12H16O7S
Molecular Weight304.32 g/mol
Exact Mass304.06
IUPAC Name(2R,3R,4R)-2,3,4,5-tetrahydroxy-5-(4-methylphenyl)sulfonylpentanal
SMILESCc1ccc(S(=O)(=O)C(O)[C@H](O)[C@H](O)[C@@H](O)C=O)cc1
InChIInChI=1S/C12H16O7S/c1-7-2-4-8(5-3-7)20(18,19)12(17)11(16)10(15)9(14)6-13/h2-6,9-12,14-17H,1H3/t9-,10+,11+,12?/m0/s1
InChIKeyHYUDMUPWOACZAW-YZTHKRDXSA-N
XLogP-1.63
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 5-1.63
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,3R,4R)-2,3,4,5-tetrahydroxy-5-(4-methylphenyl)sulfonylpentanal?
The IUPAC name of (2R,3R,4R)-2,3,4,5-tetrahydroxy-5-(4-methylphenyl)sulfonylpentanal (CID 88704819) is (2R,3R,4R)-2,3,4,5-tetrahydroxy-5-(4-methylphenyl)sulfonylpentanal.
What is the SMILES notation for (2R,3R,4R)-2,3,4,5-tetrahydroxy-5-(4-methylphenyl)sulfonylpentanal?
The canonical SMILES for (2R,3R,4R)-2,3,4,5-tetrahydroxy-5-(4-methylphenyl)sulfonylpentanal is Cc1ccc(S(=O)(=O)C(O)[C@H](O)[C@H](O)[C@@H](O)C=O)cc1.
What is the InChIKey of (2R,3R,4R)-2,3,4,5-tetrahydroxy-5-(4-methylphenyl)sulfonylpentanal?
The InChIKey is HYUDMUPWOACZAW-YZTHKRDXSA-N. The full InChI is InChI=1S/C12H16O7S/c1-7-2-4-8(5-3-7)20(18,19)12(17)11(16)10(15)9(14)6-13/h2-6,9-12,14-17H,1H3/t9-,10+,11+,12?/m0/s1.
What are the key properties of (2R,3R,4R)-2,3,4,5-tetrahydroxy-5-(4-methylphenyl)sulfonylpentanal?
(2R,3R,4R)-2,3,4,5-tetrahydroxy-5-(4-methylphenyl)sulfonylpentanal has a molecular weight of 304.32 g/mol, XLogP of -1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2,3,4,5-tetrahydroxy-5-(4-methylphenyl)sulfonylpentanal is sourced from PubChem (CID 88704819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).