(3,4-dihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate

C12H16O6S — CID 14308601

IUPAC(3,4-dihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2OCC(O)C2O)cc1
InChIInChI=1S/C12H16O6S/c1-8-2-4-9(5-3-8)19(15,16)18-7-11-12(14)10(13)6-17-11/h2-5,10-14H,6-7H2,1H3
InChIKeyOHHSYUMFBAFZOU-UHFFFAOYSA-N
MW288.32 g/mol
LogP-0.18
Rot. Bonds4

About (3,4-dihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate

(3,4-dihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate (PubChem CID 14308601) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is (3,4-dihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,4-dihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
PubChem CID14308601
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name(3,4-dihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2OCC(O)C2O)cc1
InChIInChI=1S/C12H16O6S/c1-8-2-4-9(5-3-8)19(15,16)18-7-11-12(14)10(13)6-17-11/h2-5,10-14H,6-7H2,1H3
InChIKeyOHHSYUMFBAFZOU-UHFFFAOYSA-N
XLogP-0.18
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (3,4-dihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate (CID 14308601) is (3,4-dihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (3,4-dihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (3,4-dihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2OCC(O)C2O)cc1.
What is the InChIKey of (3,4-dihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is OHHSYUMFBAFZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6S/c1-8-2-4-9(5-3-8)19(15,16)18-7-11-12(14)10(13)6-17-11/h2-5,10-14H,6-7H2,1H3.
What are the key properties of (3,4-dihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate?
(3,4-dihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 288.32 g/mol, XLogP of -0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14308601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).