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

C17H19FO7S — CID 135034425

IUPAC[(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](Sc2ccc(F)cc2)OC[C@H]1OC(C)=O
InChIInChI=1S/C17H19FO7S/c1-9(19)23-14-8-22-17(26-13-6-4-12(18)5-7-13)16(25-11(3)21)15(14)24-10(2)20/h4-7,14-17H,8H2,1-3H3/t14-,15?,16?,17+/m1/s1
InChIKeyLJGZSURLDPGEIB-VXLLPVPCSA-N
MW386.40 g/mol
LogP2.07
Rot. Bonds5

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

[(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate (PubChem CID 135034425) has the molecular formula C17H19FO7S and a molecular weight of 386.40 g/mol. Its IUPAC name is [(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate
PubChem CID135034425
Molecular FormulaC17H19FO7S
Molecular Weight386.40 g/mol
Exact Mass386.08
IUPAC Name[(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](Sc2ccc(F)cc2)OC[C@H]1OC(C)=O
InChIInChI=1S/C17H19FO7S/c1-9(19)23-14-8-22-17(26-13-6-4-12(18)5-7-13)16(25-11(3)21)15(14)24-10(2)20/h4-7,14-17H,8H2,1-3H3/t14-,15?,16?,17+/m1/s1
InChIKeyLJGZSURLDPGEIB-VXLLPVPCSA-N
XLogP2.07
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Npc265687
CID 6364823
(Phenylthio)acetic acid, cyclohexyl ester
CID 533051
beta-D-Glucopyranose, 1-deoxy-1-(phenylsulfonyl)-, tetraacetate
CID 2728906
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 101433829
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10950254
Ethyl 2-(4-fluorophenylthio)acetate
CID 271497
(1-Fluoro-3-phenylsulfanylpropan-2-yl) acetate
CID 13791139
[(2S,3S,4S,5S,6S)-4-acetyloxy-5-[chloro(difluoro)methyl]-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
CID 23236828
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-fluorophenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135034414
[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135034424
2-(4-Fluorophenylthio)ethyl acetate
CID 155919895

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate?
The IUPAC name of [(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate (CID 135034425) is [(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate?
The canonical SMILES for [(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate is CC(=O)OC1C(OC(C)=O)[C@H](Sc2ccc(F)cc2)OC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate?
The InChIKey is LJGZSURLDPGEIB-VXLLPVPCSA-N. The full InChI is InChI=1S/C17H19FO7S/c1-9(19)23-14-8-22-17(26-13-6-4-12(18)5-7-13)16(25-11(3)21)15(14)24-10(2)20/h4-7,14-17H,8H2,1-3H3/t14-,15?,16?,17+/m1/s1.
What are the key properties of [(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate?
[(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate has a molecular weight of 386.40 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate is sourced from PubChem (CID 135034425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).