(2S,4R)-5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-2-ethoxy-4-(4-methylphenyl)-6-phenyl-3,4-dihydro-2H-pyran

C24H21ClF8O4S — CID 131887051

IUPAC(2S,4R)-5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-2-ethoxy-4-(4-methylphenyl)-6-phenyl-3,4-dihydro-2H-pyran
SMILESCCO[C@@H]1C[C@H](c2ccc(C)cc2)C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)=C(c2ccccc2)O1
InChIInChI=1S/C24H21ClF8O4S/c1-3-36-18-13-17(15-11-9-14(2)10-12-15)20(19(37-18)16-7-5-4-6-8-16)38(34,35)24(32,33)22(28,29)21(26,27)23(25,30)31/h4-12,17-18H,3,13H2,1-2H3/t17-,18+/m1/s1
InChIKeyLKPOLDNGZASYBY-MSOLQXFVSA-N
MW592.93 g/mol
LogP7.34
Rot. Bonds9

About (2S,4R)-5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-2-ethoxy-4-(4-methylphenyl)-6-phenyl-3,4-dihydro-2H-pyran

(2S,4R)-5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-2-ethoxy-4-(4-methylphenyl)-6-phenyl-3,4-dihydro-2H-pyran (PubChem CID 131887051) has the molecular formula C24H21ClF8O4S and a molecular weight of 592.93 g/mol. Its IUPAC name is (2S,4R)-5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-2-ethoxy-4-(4-methylphenyl)-6-phenyl-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name(2S,4R)-5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-2-ethoxy-4-(4-methylphenyl)-6-phenyl-3,4-dihydro-2H-pyran
PubChem CID131887051
Molecular FormulaC24H21ClF8O4S
Molecular Weight592.93 g/mol
Exact Mass592.07
IUPAC Name(2S,4R)-5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-2-ethoxy-4-(4-methylphenyl)-6-phenyl-3,4-dihydro-2H-pyran
SMILESCCO[C@@H]1C[C@H](c2ccc(C)cc2)C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)=C(c2ccccc2)O1
InChIInChI=1S/C24H21ClF8O4S/c1-3-36-18-13-17(15-11-9-14(2)10-12-15)20(19(37-18)16-7-5-4-6-8-16)38(34,35)24(32,33)22(28,29)21(26,27)23(25,30)31/h4-12,17-18H,3,13H2,1-2H3/t17-,18+/m1/s1
InChIKeyLKPOLDNGZASYBY-MSOLQXFVSA-N
XLogP7.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.93
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-2-ethoxy-4-(4-methylphenyl)-6-phenyl-3,4-dihydro-2H-pyran?
The IUPAC name of (2S,4R)-5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-2-ethoxy-4-(4-methylphenyl)-6-phenyl-3,4-dihydro-2H-pyran (CID 131887051) is (2S,4R)-5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-2-ethoxy-4-(4-methylphenyl)-6-phenyl-3,4-dihydro-2H-pyran.
What is the SMILES notation for (2S,4R)-5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-2-ethoxy-4-(4-methylphenyl)-6-phenyl-3,4-dihydro-2H-pyran?
The canonical SMILES for (2S,4R)-5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-2-ethoxy-4-(4-methylphenyl)-6-phenyl-3,4-dihydro-2H-pyran is CCO[C@@H]1C[C@H](c2ccc(C)cc2)C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)=C(c2ccccc2)O1.
What is the InChIKey of (2S,4R)-5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-2-ethoxy-4-(4-methylphenyl)-6-phenyl-3,4-dihydro-2H-pyran?
The InChIKey is LKPOLDNGZASYBY-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H21ClF8O4S/c1-3-36-18-13-17(15-11-9-14(2)10-12-15)20(19(37-18)16-7-5-4-6-8-16)38(34,35)24(32,33)22(28,29)21(26,27)23(25,30)31/h4-12,17-18H,3,13H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (2S,4R)-5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-2-ethoxy-4-(4-methylphenyl)-6-phenyl-3,4-dihydro-2H-pyran?
(2S,4R)-5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-2-ethoxy-4-(4-methylphenyl)-6-phenyl-3,4-dihydro-2H-pyran has a molecular weight of 592.93 g/mol, XLogP of 7.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-2-ethoxy-4-(4-methylphenyl)-6-phenyl-3,4-dihydro-2H-pyran is sourced from PubChem (CID 131887051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).