[3,5-diacetyloxy-4-amino-6-(3,5-dibromo-4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate

C18H20Br2FNO7S — CID 155267968

IUPAC[3,5-diacetyloxy-4-amino-6-(3,5-dibromo-4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Sc2cc(Br)c(F)c(Br)c2)C(OC(C)=O)C(N)C1OC(C)=O
InChIInChI=1S/C18H20Br2FNO7S/c1-7(23)26-6-13-16(27-8(2)24)15(22)17(28-9(3)25)18(29-13)30-10-4-11(19)14(21)12(20)5-10/h4-5,13,15-18H,6,22H2,1-3H3
InChIKeyLBAJOMJOJZYJBC-UHFFFAOYSA-N
MW573.23 g/mol
LogP2.92
Rot. Bonds6

About [3,5-diacetyloxy-4-amino-6-(3,5-dibromo-4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate

[3,5-diacetyloxy-4-amino-6-(3,5-dibromo-4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate (PubChem CID 155267968) has the molecular formula C18H20Br2FNO7S and a molecular weight of 573.23 g/mol. Its IUPAC name is [3,5-diacetyloxy-4-amino-6-(3,5-dibromo-4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,5-diacetyloxy-4-amino-6-(3,5-dibromo-4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
PubChem CID155267968
Molecular FormulaC18H20Br2FNO7S
Molecular Weight573.23 g/mol
Exact Mass570.93
IUPAC Name[3,5-diacetyloxy-4-amino-6-(3,5-dibromo-4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Sc2cc(Br)c(F)c(Br)c2)C(OC(C)=O)C(N)C1OC(C)=O
InChIInChI=1S/C18H20Br2FNO7S/c1-7(23)26-6-13-16(27-8(2)24)15(22)17(28-9(3)25)18(29-13)30-10-4-11(19)14(21)12(20)5-10/h4-5,13,15-18H,6,22H2,1-3H3
InChIKeyLBAJOMJOJZYJBC-UHFFFAOYSA-N
XLogP2.92
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.23
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-diacetyloxy-4-amino-6-(3,5-dibromo-4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [3,5-diacetyloxy-4-amino-6-(3,5-dibromo-4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate (CID 155267968) is [3,5-diacetyloxy-4-amino-6-(3,5-dibromo-4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [3,5-diacetyloxy-4-amino-6-(3,5-dibromo-4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [3,5-diacetyloxy-4-amino-6-(3,5-dibromo-4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate is CC(=O)OCC1OC(Sc2cc(Br)c(F)c(Br)c2)C(OC(C)=O)C(N)C1OC(C)=O.
What is the InChIKey of [3,5-diacetyloxy-4-amino-6-(3,5-dibromo-4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate?
The InChIKey is LBAJOMJOJZYJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2FNO7S/c1-7(23)26-6-13-16(27-8(2)24)15(22)17(28-9(3)25)18(29-13)30-10-4-11(19)14(21)12(20)5-10/h4-5,13,15-18H,6,22H2,1-3H3.
What are the key properties of [3,5-diacetyloxy-4-amino-6-(3,5-dibromo-4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate?
[3,5-diacetyloxy-4-amino-6-(3,5-dibromo-4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate has a molecular weight of 573.23 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-diacetyloxy-4-amino-6-(3,5-dibromo-4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 155267968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).