[(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate

C18H18Cl2FN3O7S — CID 155634946

IUPAC[(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2cc(Cl)c(Cl)cc2F)[C@@H](OC(C)=O)C(N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C18H18Cl2FN3O7S/c1-7(25)28-6-13-16(29-8(2)26)15(23-24-22)17(30-9(3)27)18(31-13)32-14-5-11(20)10(19)4-12(14)21/h4-5,13,15-18H,6H2,1-3H3/t13?,15?,16-,17-,18+/m0/s1
InChIKeyVSQJSKUGWLJMDD-QSRQOKPUSA-N
MW510.33 g/mol
LogP4.05
Rot. Bonds7

About [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate

[(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate (PubChem CID 155634946) has the molecular formula C18H18Cl2FN3O7S and a molecular weight of 510.33 g/mol. Its IUPAC name is [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
PubChem CID155634946
Molecular FormulaC18H18Cl2FN3O7S
Molecular Weight510.33 g/mol
Exact Mass509.02
IUPAC Name[(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2cc(Cl)c(Cl)cc2F)[C@@H](OC(C)=O)C(N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C18H18Cl2FN3O7S/c1-7(25)28-6-13-16(29-8(2)26)15(23-24-22)17(30-9(3)27)18(31-13)32-14-5-11(20)10(19)4-12(14)21/h4-5,13,15-18H,6H2,1-3H3/t13?,15?,16-,17-,18+/m0/s1
InChIKeyVSQJSKUGWLJMDD-QSRQOKPUSA-N
XLogP4.05
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.33
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate (CID 155634946) is [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2cc(Cl)c(Cl)cc2F)[C@@H](OC(C)=O)C(N=[N+]=[N-])[C@H]1OC(C)=O.
What is the InChIKey of [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate?
The InChIKey is VSQJSKUGWLJMDD-QSRQOKPUSA-N. The full InChI is InChI=1S/C18H18Cl2FN3O7S/c1-7(25)28-6-13-16(29-8(2)26)15(23-24-22)17(30-9(3)27)18(31-13)32-14-5-11(20)10(19)4-12(14)21/h4-5,13,15-18H,6H2,1-3H3/t13?,15?,16-,17-,18+/m0/s1.
What are the key properties of [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate?
[(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate has a molecular weight of 510.33 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 155634946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).