[3,4,5-Triacetyloxy-6-(2,4-dinitrophenyl)sulfanyloxan-2-yl]methyl acetate

HCID 313288

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Basic information

CAS: 3254-07-7
Standard SMILES: CC(=O)OCC1OC(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: NYFFWBCKCKTTIJ-UHFFFAOYSA-N
Molecular formula: C20H22N2O13S
Average molar mass: 530.5 g/mol
Monoisotopic mass: 530.08425993

Names & identifiers

Preferred name: [3,4,5-Triacetyloxy-6-(2,4-dinitrophenyl)sulfanyloxan-2-yl]methyl acetate
IUPAC: [3,4,5-triacetyloxy-6-(2,4-dinitrophenyl)sulfanyloxan-2-yl]methyl acetate

Names & synonyms

3254-07-7NSC226911[3,4,5-triacetyloxy-6-(2,4-dinitrophenyl)sulfanyloxan-2-yl]methyl acetateDTXSID60310415NSC232029NSC-226911NSC-2320292,4-Dinitrophenyl 2,3,4,6-tetra-O-acetyl-1-thiohexopyranoside

Database identifiers

CAS: 3254-07-7
PubChem CID: 313288
DTXSID: DTXSID60310415

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 231 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 14
Rotatable bonds: 11
Heavy atoms: 36
Formal charge: 0
Complexity: 873

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