(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate

C12H16O7S — CID 23207115

IUPAC(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2OC(O)C(O)C2O)cc1
InChIInChI=1S/C12H16O7S/c1-7-2-4-8(5-3-7)20(16,17)18-6-9-10(13)11(14)12(15)19-9/h2-5,9-15H,6H2,1H3
InChIKeyNAVDSAKQFWCIEI-UHFFFAOYSA-N
MW304.32 g/mol
LogP-0.86
Rot. Bonds4

About (3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate

(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate (PubChem CID 23207115) has the molecular formula C12H16O7S and a molecular weight of 304.32 g/mol. Its IUPAC name is (3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
PubChem CID23207115
Molecular FormulaC12H16O7S
Molecular Weight304.32 g/mol
Exact Mass304.06
IUPAC Name(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2OC(O)C(O)C2O)cc1
InChIInChI=1S/C12H16O7S/c1-7-2-4-8(5-3-7)20(16,17)18-6-9-10(13)11(14)12(15)19-9/h2-5,9-15H,6H2,1H3
InChIKeyNAVDSAKQFWCIEI-UHFFFAOYSA-N
XLogP-0.86
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
[(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126888
[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 23259725
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122517
(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate
CID 117066252
[(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171124669
[(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126193
[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 171122723
[(2R,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 125029179
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
[(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 171127022

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate (CID 23207115) is (3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2OC(O)C(O)C2O)cc1.
What is the InChIKey of (3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is NAVDSAKQFWCIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O7S/c1-7-2-4-8(5-3-7)20(16,17)18-6-9-10(13)11(14)12(15)19-9/h2-5,9-15H,6H2,1H3.
What are the key properties of (3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate?
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 304.32 g/mol, XLogP of -0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 23207115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).