(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]oxane-3,5-diol

C20H14Cl2F5N3O5S — CID 122468178

IUPAC(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESO=S(c1ccc(Cl)c(Cl)c1)[C@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3c(F)c(F)c(F)c(F)c3F)nn2)C1O
InChIInChI=1S/C20H14Cl2F5N3O5S/c21-7-2-1-6(3-8(7)22)36(34)20-19(33)17(18(32)10(5-31)35-20)30-4-9(28-29-30)11-12(23)14(25)16(27)15(26)13(11)24/h1-4,10,17-20,31-33H,5H2/t10?,17-,18-,19?,20+,36?/m0/s1
InChIKeySJEIXTICQWBBFJ-DVYOSRGVSA-N
MW574.31 g/mol
LogP2.74
Rot. Bonds5

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

(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 122468178) has the molecular formula C20H14Cl2F5N3O5S and a molecular weight of 574.31 g/mol. Its IUPAC name is (2R,4S,5R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID122468178
Molecular FormulaC20H14Cl2F5N3O5S
Molecular Weight574.31 g/mol
Exact Mass573.00
IUPAC Name(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESO=S(c1ccc(Cl)c(Cl)c1)[C@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3c(F)c(F)c(F)c(F)c3F)nn2)C1O
InChIInChI=1S/C20H14Cl2F5N3O5S/c21-7-2-1-6(3-8(7)22)36(34)20-19(33)17(18(32)10(5-31)35-20)30-4-9(28-29-30)11-12(23)14(25)16(27)15(26)13(11)24/h1-4,10,17-20,31-33H,5H2/t10?,17-,18-,19?,20+,36?/m0/s1
InChIKeySJEIXTICQWBBFJ-DVYOSRGVSA-N
XLogP2.74
TPSA117.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.31
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443390
(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
CID 137655036
2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-yl]oxyethanoic acid
CID 138544717
2-chloro-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzonitrile
CID 122443352
(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,4-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
CID 137645144
US10774102, Example 28
CID 122467992
US10774102, Example 29
CID 122467993
US10774102, Example 27
CID 122467994
US10774102, Example 47
CID 122467996
US10774102, Example 37
CID 122468000
US10774102, Example 43
CID 122468002
US10774102, Example 106
CID 122468004

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,4S,5R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 122468178) is (2R,4S,5R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,4S,5R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,4S,5R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]oxane-3,5-diol is O=S(c1ccc(Cl)c(Cl)c1)[C@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3c(F)c(F)c(F)c(F)c3F)nn2)C1O.
What is the InChIKey of (2R,4S,5R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is SJEIXTICQWBBFJ-DVYOSRGVSA-N. The full InChI is InChI=1S/C20H14Cl2F5N3O5S/c21-7-2-1-6(3-8(7)22)36(34)20-19(33)17(18(32)10(5-31)35-20)30-4-9(28-29-30)11-12(23)14(25)16(27)15(26)13(11)24/h1-4,10,17-20,31-33H,5H2/t10?,17-,18-,19?,20+,36?/m0/s1.
What are the key properties of (2R,4S,5R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 574.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 122468178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).