(2,2-dihydroxyoxathian-4-yl) (4-methylphenyl) carbonate

C12H16O6S — CID 90004266

IUPAC(2,2-dihydroxyoxathian-4-yl) (4-methylphenyl) carbonate
SMILESCc1ccc(OC(=O)OC2CCOS(O)(O)C2)cc1
InChIInChI=1S/C12H16O6S/c1-9-2-4-10(5-3-9)17-12(13)18-11-6-7-16-19(14,15)8-11/h2-5,11,14-15H,6-8H2,1H3
InChIKeySDZQUNWOPRSEBK-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.96
Rot. Bonds2

About (2,2-dihydroxyoxathian-4-yl) (4-methylphenyl) carbonate

(2,2-dihydroxyoxathian-4-yl) (4-methylphenyl) carbonate (PubChem CID 90004266) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is (2,2-dihydroxyoxathian-4-yl) (4-methylphenyl) carbonate.

Molecular Properties

Compound Name(2,2-dihydroxyoxathian-4-yl) (4-methylphenyl) carbonate
PubChem CID90004266
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name(2,2-dihydroxyoxathian-4-yl) (4-methylphenyl) carbonate
SMILESCc1ccc(OC(=O)OC2CCOS(O)(O)C2)cc1
InChIInChI=1S/C12H16O6S/c1-9-2-4-10(5-3-9)17-12(13)18-11-6-7-16-19(14,15)8-11/h2-5,11,14-15H,6-8H2,1H3
InChIKeySDZQUNWOPRSEBK-UHFFFAOYSA-N
XLogP2.96
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dihydroxyoxathian-4-yl) (4-methylphenyl) carbonate?
The IUPAC name of (2,2-dihydroxyoxathian-4-yl) (4-methylphenyl) carbonate (CID 90004266) is (2,2-dihydroxyoxathian-4-yl) (4-methylphenyl) carbonate.
What is the SMILES notation for (2,2-dihydroxyoxathian-4-yl) (4-methylphenyl) carbonate?
The canonical SMILES for (2,2-dihydroxyoxathian-4-yl) (4-methylphenyl) carbonate is Cc1ccc(OC(=O)OC2CCOS(O)(O)C2)cc1.
What is the InChIKey of (2,2-dihydroxyoxathian-4-yl) (4-methylphenyl) carbonate?
The InChIKey is SDZQUNWOPRSEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6S/c1-9-2-4-10(5-3-9)17-12(13)18-11-6-7-16-19(14,15)8-11/h2-5,11,14-15H,6-8H2,1H3.
What are the key properties of (2,2-dihydroxyoxathian-4-yl) (4-methylphenyl) carbonate?
(2,2-dihydroxyoxathian-4-yl) (4-methylphenyl) carbonate has a molecular weight of 288.32 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dihydroxyoxathian-4-yl) (4-methylphenyl) carbonate is sourced from PubChem (CID 90004266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).