(3,4-dimethylphenyl) (2,2-dioxooxathiolan-4-yl) carbonate

C12H14O6S — CID 90003585

IUPAC(3,4-dimethylphenyl) (2,2-dioxooxathiolan-4-yl) carbonate
SMILESCc1ccc(OC(=O)OC2COS(=O)(=O)C2)cc1C
InChIInChI=1S/C12H14O6S/c1-8-3-4-10(5-9(8)2)17-12(13)18-11-6-16-19(14,15)7-11/h3-5,11H,6-7H2,1-2H3
InChIKeyKYRFWUOUPPNARM-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.55
Rot. Bonds2

About (3,4-dimethylphenyl) (2,2-dioxooxathiolan-4-yl) carbonate

(3,4-dimethylphenyl) (2,2-dioxooxathiolan-4-yl) carbonate (PubChem CID 90003585) has the molecular formula C12H14O6S and a molecular weight of 286.31 g/mol. Its IUPAC name is (3,4-dimethylphenyl) (2,2-dioxooxathiolan-4-yl) carbonate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) (2,2-dioxooxathiolan-4-yl) carbonate
PubChem CID90003585
Molecular FormulaC12H14O6S
Molecular Weight286.31 g/mol
Exact Mass286.05
IUPAC Name(3,4-dimethylphenyl) (2,2-dioxooxathiolan-4-yl) carbonate
SMILESCc1ccc(OC(=O)OC2COS(=O)(=O)C2)cc1C
InChIInChI=1S/C12H14O6S/c1-8-3-4-10(5-9(8)2)17-12(13)18-11-6-16-19(14,15)7-11/h3-5,11H,6-7H2,1-2H3
InChIKeyKYRFWUOUPPNARM-UHFFFAOYSA-N
XLogP1.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) (2,2-dioxooxathiolan-4-yl) carbonate?
The IUPAC name of (3,4-dimethylphenyl) (2,2-dioxooxathiolan-4-yl) carbonate (CID 90003585) is (3,4-dimethylphenyl) (2,2-dioxooxathiolan-4-yl) carbonate.
What is the SMILES notation for (3,4-dimethylphenyl) (2,2-dioxooxathiolan-4-yl) carbonate?
The canonical SMILES for (3,4-dimethylphenyl) (2,2-dioxooxathiolan-4-yl) carbonate is Cc1ccc(OC(=O)OC2COS(=O)(=O)C2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) (2,2-dioxooxathiolan-4-yl) carbonate?
The InChIKey is KYRFWUOUPPNARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6S/c1-8-3-4-10(5-9(8)2)17-12(13)18-11-6-16-19(14,15)7-11/h3-5,11H,6-7H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl) (2,2-dioxooxathiolan-4-yl) carbonate?
(3,4-dimethylphenyl) (2,2-dioxooxathiolan-4-yl) carbonate has a molecular weight of 286.31 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) (2,2-dioxooxathiolan-4-yl) carbonate is sourced from PubChem (CID 90003585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).