(3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate

C12H16O7S — CID 4657515

IUPAC(3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C=O)C(O)C(O)CO)cc1
InChIInChI=1S/C12H16O7S/c1-8-2-4-9(5-3-8)20(17,18)19-11(7-14)12(16)10(15)6-13/h2-5,7,10-13,15-16H,6H2,1H3
InChIKeyBTIPFNWZSBBFNB-UHFFFAOYSA-N
MW304.32 g/mol
LogP-1.02
Rot. Bonds7

About (3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate

(3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate (PubChem CID 4657515) has the molecular formula C12H16O7S and a molecular weight of 304.32 g/mol. Its IUPAC name is (3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate
PubChem CID4657515
Molecular FormulaC12H16O7S
Molecular Weight304.32 g/mol
Exact Mass304.06
IUPAC Name(3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C=O)C(O)C(O)CO)cc1
InChIInChI=1S/C12H16O7S/c1-8-2-4-9(5-3-8)20(17,18)19-11(7-14)12(16)10(15)6-13/h2-5,7,10-13,15-16H,6H2,1H3
InChIKeyBTIPFNWZSBBFNB-UHFFFAOYSA-N
XLogP-1.02
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S)-3,4-dihydroxy-1-oxo-5-trityloxypentan-2-yl] 4-methylbenzenesulfonate
CID 54236070
[(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525545
[(2R,3S,4R,5R)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525547
[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate
CID 87142592
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 88663681
[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 71772462
(2S,3S,4R)-1-(4-methylphenyl)sulfonylpentane-1,2,3,4,5-pentol
CID 171061381
[(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate
CID 11060647
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate;hydrate
CID 89183763
[(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate
CID 88751491
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate
CID 134933987

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate (CID 4657515) is (3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C=O)C(O)C(O)CO)cc1.
What is the InChIKey of (3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate?
The InChIKey is BTIPFNWZSBBFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O7S/c1-8-2-4-9(5-3-8)20(17,18)19-11(7-14)12(16)10(15)6-13/h2-5,7,10-13,15-16H,6H2,1H3.
What are the key properties of (3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate?
(3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate has a molecular weight of 304.32 g/mol, XLogP of -1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 4657515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).