(3R,4S,6R)-4-azido-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-(2,2,2-trifluoroethoxy)oxan-3-ol

C14H14Cl2F3N3O4S — CID 166587106

IUPAC(3R,4S,6R)-4-azido-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-(2,2,2-trifluoroethoxy)oxan-3-ol
SMILES[N-]=[N+]=N[C@@H]1C(OCC(F)(F)F)[C@@H](Sc2ccc(Cl)c(Cl)c2)OC(CO)[C@@H]1O
InChIInChI=1S/C14H14Cl2F3N3O4S/c15-7-2-1-6(3-8(7)16)27-13-12(25-5-14(17,18)19)10(21-22-20)11(24)9(4-23)26-13/h1-3,9-13,23-24H,4-5H2/t9?,10-,11-,12?,13+/m0/s1
InChIKeyLFBCPRVHEKOKCR-XNYRDIBGSA-N
MW448.25 g/mol
LogP3.79
Rot. Bonds6

About (3R,4S,6R)-4-azido-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-(2,2,2-trifluoroethoxy)oxan-3-ol

(3R,4S,6R)-4-azido-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-(2,2,2-trifluoroethoxy)oxan-3-ol (PubChem CID 166587106) has the molecular formula C14H14Cl2F3N3O4S and a molecular weight of 448.25 g/mol. Its IUPAC name is (3R,4S,6R)-4-azido-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-(2,2,2-trifluoroethoxy)oxan-3-ol.

Molecular Properties

Compound Name(3R,4S,6R)-4-azido-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-(2,2,2-trifluoroethoxy)oxan-3-ol
PubChem CID166587106
Molecular FormulaC14H14Cl2F3N3O4S
Molecular Weight448.25 g/mol
Exact Mass447.00
IUPAC Name(3R,4S,6R)-4-azido-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-(2,2,2-trifluoroethoxy)oxan-3-ol
SMILES[N-]=[N+]=N[C@@H]1C(OCC(F)(F)F)[C@@H](Sc2ccc(Cl)c(Cl)c2)OC(CO)[C@@H]1O
InChIInChI=1S/C14H14Cl2F3N3O4S/c15-7-2-1-6(3-8(7)16)27-13-12(25-5-14(17,18)19)10(21-22-20)11(24)9(4-23)26-13/h1-3,9-13,23-24H,4-5H2/t9?,10-,11-,12?,13+/m0/s1
InChIKeyLFBCPRVHEKOKCR-XNYRDIBGSA-N
XLogP3.79
TPSA107.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.25
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

(2R,4S,5R)-4-azido-2-(5-chloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 122468184
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468229
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 132188563
4-Amino-2-(5-chloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 132201942
(2R,3R,4R,6R)-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)oxan-3-ol
CID 138554893
[(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 155634946
(2R,3R,4S,5R,6R)-4-azido-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 165175236
(2R,3R,4S,5R,6R)-4-azido-2-(5-chloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 165175299
(2R,3R,4S,5R,6R)-4-azido-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-(2,2,2-trifluoroethoxy)oxan-3-ol
CID 165175366
(2R,3R,4S,5R,6R)-4-azido-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 165175369
(2R,3S,5R)-4-azido-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 166587006
(2R,4S,5R)-4-azido-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 166587077

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-4-azido-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-(2,2,2-trifluoroethoxy)oxan-3-ol?
The IUPAC name of (3R,4S,6R)-4-azido-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-(2,2,2-trifluoroethoxy)oxan-3-ol (CID 166587106) is (3R,4S,6R)-4-azido-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-(2,2,2-trifluoroethoxy)oxan-3-ol.
What is the SMILES notation for (3R,4S,6R)-4-azido-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-(2,2,2-trifluoroethoxy)oxan-3-ol?
The canonical SMILES for (3R,4S,6R)-4-azido-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-(2,2,2-trifluoroethoxy)oxan-3-ol is [N-]=[N+]=N[C@@H]1C(OCC(F)(F)F)[C@@H](Sc2ccc(Cl)c(Cl)c2)OC(CO)[C@@H]1O.
What is the InChIKey of (3R,4S,6R)-4-azido-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-(2,2,2-trifluoroethoxy)oxan-3-ol?
The InChIKey is LFBCPRVHEKOKCR-XNYRDIBGSA-N. The full InChI is InChI=1S/C14H14Cl2F3N3O4S/c15-7-2-1-6(3-8(7)16)27-13-12(25-5-14(17,18)19)10(21-22-20)11(24)9(4-23)26-13/h1-3,9-13,23-24H,4-5H2/t9?,10-,11-,12?,13+/m0/s1.
What are the key properties of (3R,4S,6R)-4-azido-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-(2,2,2-trifluoroethoxy)oxan-3-ol?
(3R,4S,6R)-4-azido-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-(2,2,2-trifluoroethoxy)oxan-3-ol has a molecular weight of 448.25 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-4-azido-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-(2,2,2-trifluoroethoxy)oxan-3-ol is sourced from PubChem (CID 166587106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).