(2R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfonyl-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol

C23H22Cl2F3N3O7S — CID 138544715

IUPAC(2R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfonyl-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol
SMILESCOCCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C[C@](O)(CO)O[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H22Cl2F3N3O7S/c1-36-4-5-37-21-19(31-10-18(29-30-31)12-6-16(26)20(28)17(27)7-12)9-23(33,11-32)38-22(21)39(34,35)13-2-3-14(24)15(25)8-13/h2-3,6-8,10,19,21-22,32-33H,4-5,9,11H2,1H3/t19-,21+,22+,23+/m0/s1
InChIKeyQQKJYXWSQMHSSP-MLDBQTBOSA-N
MW612.41 g/mol
LogP3.14
Rot. Bonds9

About (2R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfonyl-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol

(2R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfonyl-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol (PubChem CID 138544715) has the molecular formula C23H22Cl2F3N3O7S and a molecular weight of 612.41 g/mol. Its IUPAC name is (2R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfonyl-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol.

Molecular Properties

Compound Name(2R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfonyl-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol
PubChem CID138544715
Molecular FormulaC23H22Cl2F3N3O7S
Molecular Weight612.41 g/mol
Exact Mass611.05
IUPAC Name(2R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfonyl-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol
SMILESCOCCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C[C@](O)(CO)O[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H22Cl2F3N3O7S/c1-36-4-5-37-21-19(31-10-18(29-30-31)12-6-16(26)20(28)17(27)7-12)9-23(33,11-32)38-22(21)39(34,35)13-2-3-14(24)15(25)8-13/h2-3,6-8,10,19,21-22,32-33H,4-5,9,11H2,1H3/t19-,21+,22+,23+/m0/s1
InChIKeyQQKJYXWSQMHSSP-MLDBQTBOSA-N
XLogP3.14
TPSA133.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.41
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfonyl-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol?
The IUPAC name of (2R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfonyl-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol (CID 138544715) is (2R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfonyl-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol.
What is the SMILES notation for (2R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfonyl-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol?
The canonical SMILES for (2R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfonyl-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol is COCCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C[C@](O)(CO)O[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfonyl-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol?
The InChIKey is QQKJYXWSQMHSSP-MLDBQTBOSA-N. The full InChI is InChI=1S/C23H22Cl2F3N3O7S/c1-36-4-5-37-21-19(31-10-18(29-30-31)12-6-16(26)20(28)17(27)7-12)9-23(33,11-32)38-22(21)39(34,35)13-2-3-14(24)15(25)8-13/h2-3,6-8,10,19,21-22,32-33H,4-5,9,11H2,1H3/t19-,21+,22+,23+/m0/s1.
What are the key properties of (2R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfonyl-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol?
(2R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfonyl-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol has a molecular weight of 612.41 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfonyl-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol is sourced from PubChem (CID 138544715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).