(2R,4S,5R)-4-azido-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

C12H12Cl2FN3O4S — CID 166587077

IUPAC(2R,4S,5R)-4-azido-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILES[N-]=[N+]=N[C@@H]1C(O)[C@@H](Sc2cc(Cl)c(F)c(Cl)c2)OC(CO)[C@@H]1O
InChIInChI=1S/C12H12Cl2FN3O4S/c13-5-1-4(2-6(14)8(5)15)23-12-11(21)9(17-18-16)10(20)7(3-19)22-12/h1-2,7,9-12,19-21H,3H2/t7?,9-,10-,11?,12+/m0/s1
InChIKeyKPGZPGXKWVFKPH-SCBPDFROSA-N
MW384.22 g/mol
LogP2.34
Rot. Bonds4

About (2R,4S,5R)-4-azido-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

(2R,4S,5R)-4-azido-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 166587077) has the molecular formula C12H12Cl2FN3O4S and a molecular weight of 384.22 g/mol. Its IUPAC name is (2R,4S,5R)-4-azido-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2R,4S,5R)-4-azido-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID166587077
Molecular FormulaC12H12Cl2FN3O4S
Molecular Weight384.22 g/mol
Exact Mass382.99
IUPAC Name(2R,4S,5R)-4-azido-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILES[N-]=[N+]=N[C@@H]1C(O)[C@@H](Sc2cc(Cl)c(F)c(Cl)c2)OC(CO)[C@@H]1O
InChIInChI=1S/C12H12Cl2FN3O4S/c13-5-1-4(2-6(14)8(5)15)23-12-11(21)9(17-18-16)10(20)7(3-19)22-12/h1-2,7,9-12,19-21H,3H2/t7?,9-,10-,11?,12+/m0/s1
InChIKeyKPGZPGXKWVFKPH-SCBPDFROSA-N
XLogP2.34
TPSA118.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 52.34
H-Bond Donors ≤ 53
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(3,5-dichloro-4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 122467982
(2R,4S,5R)-4-azido-2-(5-chloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 122468184
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-(3,5-dichloro-4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 132188547
4-Amino-2-(5-chloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 132201942
5-Amino-3-(5-chloro-2-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol
CID 155462808
5-Amino-3-(3,5-dichloro-4-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol
CID 155462876
[(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-(3,5-dichloro-4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 161745150
(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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-4-azido-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2R,4S,5R)-4-azido-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (CID 166587077) is (2R,4S,5R)-4-azido-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2R,4S,5R)-4-azido-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2R,4S,5R)-4-azido-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is [N-]=[N+]=N[C@@H]1C(O)[C@@H](Sc2cc(Cl)c(F)c(Cl)c2)OC(CO)[C@@H]1O.
What is the InChIKey of (2R,4S,5R)-4-azido-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is KPGZPGXKWVFKPH-SCBPDFROSA-N. The full InChI is InChI=1S/C12H12Cl2FN3O4S/c13-5-1-4(2-6(14)8(5)15)23-12-11(21)9(17-18-16)10(20)7(3-19)22-12/h1-2,7,9-12,19-21H,3H2/t7?,9-,10-,11?,12+/m0/s1.
What are the key properties of (2R,4S,5R)-4-azido-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
(2R,4S,5R)-4-azido-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 384.22 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-4-azido-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 166587077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).