[(2R,3R,4R,6S)-5-azido-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methanol

C20H22FN3O3S — CID 139575684

IUPAC[(2R,3R,4R,6S)-5-azido-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methanol
SMILESCc1ccc(S[C@@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@H](F)C2N=[N+]=[N-])cc1
InChIInChI=1S/C20H22FN3O3S/c1-13-7-9-15(10-8-13)28-20-18(23-24-22)17(21)19(16(11-25)27-20)26-12-14-5-3-2-4-6-14/h2-10,16-20,25H,11-12H2,1H3/t16-,17-,18?,19-,20+/m1/s1
InChIKeyXGERECOLNAFSOY-KGEPEWOVSA-N
MW403.48 g/mol
LogP4.41
Rot. Bonds7

About [(2R,3R,4R,6S)-5-azido-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methanol

[(2R,3R,4R,6S)-5-azido-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methanol (PubChem CID 139575684) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is [(2R,3R,4R,6S)-5-azido-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4R,6S)-5-azido-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methanol
PubChem CID139575684
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Name[(2R,3R,4R,6S)-5-azido-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methanol
SMILESCc1ccc(S[C@@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@H](F)C2N=[N+]=[N-])cc1
InChIInChI=1S/C20H22FN3O3S/c1-13-7-9-15(10-8-13)28-20-18(23-24-22)17(21)19(16(11-25)27-20)26-12-14-5-3-2-4-6-14/h2-10,16-20,25H,11-12H2,1H3/t16-,17-,18?,19-,20+/m1/s1
InChIKeyXGERECOLNAFSOY-KGEPEWOVSA-N
XLogP4.41
TPSA87.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6S)-5-azido-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methanol?
The IUPAC name of [(2R,3R,4R,6S)-5-azido-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methanol (CID 139575684) is [(2R,3R,4R,6S)-5-azido-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4R,6S)-5-azido-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methanol?
The canonical SMILES for [(2R,3R,4R,6S)-5-azido-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methanol is Cc1ccc(S[C@@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@H](F)C2N=[N+]=[N-])cc1.
What is the InChIKey of [(2R,3R,4R,6S)-5-azido-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methanol?
The InChIKey is XGERECOLNAFSOY-KGEPEWOVSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-13-7-9-15(10-8-13)28-20-18(23-24-22)17(21)19(16(11-25)27-20)26-12-14-5-3-2-4-6-14/h2-10,16-20,25H,11-12H2,1H3/t16-,17-,18?,19-,20+/m1/s1.
What are the key properties of [(2R,3R,4R,6S)-5-azido-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methanol?
[(2R,3R,4R,6S)-5-azido-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methanol has a molecular weight of 403.48 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6S)-5-azido-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methanol is sourced from PubChem (CID 139575684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).