(2R,5R)-2-(4-chlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C20H17ClF3N3O5S — CID 163526174

IUPAC(2R,5R)-2-(4-chlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESO=S(c1ccc(Cl)cc1)[C@H]1OC(CO)[C@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
InChIInChI=1S/C20H17ClF3N3O5S/c21-10-1-3-11(4-2-10)33(31)20-19(30)17(18(29)15(8-28)32-20)27-7-14(25-26-27)9-5-12(22)16(24)13(23)6-9/h1-7,15,17-20,28-30H,8H2/t15?,17?,18-,19?,20+,33?/m0/s1
InChIKeyDOYLFEGCZBIXHN-ODTZMKMOSA-N
MW503.89 g/mol
LogP1.80
Rot. Bonds5

About (2R,5R)-2-(4-chlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(2R,5R)-2-(4-chlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 163526174) has the molecular formula C20H17ClF3N3O5S and a molecular weight of 503.89 g/mol. Its IUPAC name is (2R,5R)-2-(4-chlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,5R)-2-(4-chlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID163526174
Molecular FormulaC20H17ClF3N3O5S
Molecular Weight503.89 g/mol
Exact Mass503.05
IUPAC Name(2R,5R)-2-(4-chlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESO=S(c1ccc(Cl)cc1)[C@H]1OC(CO)[C@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
InChIInChI=1S/C20H17ClF3N3O5S/c21-10-1-3-11(4-2-10)33(31)20-19(30)17(18(29)15(8-28)32-20)27-7-14(25-26-27)9-5-12(22)16(24)13(23)6-9/h1-7,15,17-20,28-30H,8H2/t15?,17?,18-,19?,20+,33?/m0/s1
InChIKeyDOYLFEGCZBIXHN-ODTZMKMOSA-N
XLogP1.80
TPSA117.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.89
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443542
(2R,3R,4S,5R,6R)-2-[(S)-(2-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443473
(2R,3R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfinyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 138544316
(2S,3S,5R)-2-[(5-bromo-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 166596523
(2R,3R,4S,5R,6R)-2-(4-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443407
(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfonyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 140821047
(2R,4S,5R)-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122468143
(2S,3R,4R,5R,6R)-2-[5-(3-chlorophenyl)-2H-triazol-4-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505830
(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)oxane-3,5-diol
CID 140820573
(3R,4S,6R)-2-(hydroxymethyl)-6-(2,4,5-trichlorophenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122468145
(2S,3R,4R,5R,6R)-2-[2-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138516704
(1S)-1-[(4-chlorophenyl)methoxy]-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]butan-2-one
CID 163892598

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(4-chlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,5R)-2-(4-chlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 163526174) is (2R,5R)-2-(4-chlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,5R)-2-(4-chlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,5R)-2-(4-chlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is O=S(c1ccc(Cl)cc1)[C@H]1OC(CO)[C@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.
What is the InChIKey of (2R,5R)-2-(4-chlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is DOYLFEGCZBIXHN-ODTZMKMOSA-N. The full InChI is InChI=1S/C20H17ClF3N3O5S/c21-10-1-3-11(4-2-10)33(31)20-19(30)17(18(29)15(8-28)32-20)27-7-14(25-26-27)9-5-12(22)16(24)13(23)6-9/h1-7,15,17-20,28-30H,8H2/t15?,17?,18-,19?,20+,33?/m0/s1.
What are the key properties of (2R,5R)-2-(4-chlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,5R)-2-(4-chlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 503.89 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(4-chlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 163526174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).