(2R,4S)-2-[difluoro-(4-methylphenyl)sulfonylmethyl]-5-methylidene-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane

C26H21F5O4S — CID 164675242

IUPAC(2R,4S)-2-[difluoro-(4-methylphenyl)sulfonylmethyl]-5-methylidene-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
SMILESC=C1CO[C@@](c2ccc(C(F)(F)F)cc2)(C(F)(F)S(=O)(=O)c2ccc(C)cc2)O[C@H]1c1ccccc1
InChIInChI=1S/C26H21F5O4S/c1-17-8-14-22(15-9-17)36(32,33)26(30,31)24(20-10-12-21(13-11-20)25(27,28)29)34-16-18(2)23(35-24)19-6-4-3-5-7-19/h3-15,23H,2,16H2,1H3/t23-,24-/m1/s1
InChIKeyMBBBNHOUWXSMMI-DNQXCXABSA-N
MW524.51 g/mol
LogP6.58
Rot. Bonds5

About (2R,4S)-2-[difluoro-(4-methylphenyl)sulfonylmethyl]-5-methylidene-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane

(2R,4S)-2-[difluoro-(4-methylphenyl)sulfonylmethyl]-5-methylidene-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane (PubChem CID 164675242) has the molecular formula C26H21F5O4S and a molecular weight of 524.51 g/mol. Its IUPAC name is (2R,4S)-2-[difluoro-(4-methylphenyl)sulfonylmethyl]-5-methylidene-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane.

Molecular Properties

Compound Name(2R,4S)-2-[difluoro-(4-methylphenyl)sulfonylmethyl]-5-methylidene-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
PubChem CID164675242
Molecular FormulaC26H21F5O4S
Molecular Weight524.51 g/mol
Exact Mass524.11
IUPAC Name(2R,4S)-2-[difluoro-(4-methylphenyl)sulfonylmethyl]-5-methylidene-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
SMILESC=C1CO[C@@](c2ccc(C(F)(F)F)cc2)(C(F)(F)S(=O)(=O)c2ccc(C)cc2)O[C@H]1c1ccccc1
InChIInChI=1S/C26H21F5O4S/c1-17-8-14-22(15-9-17)36(32,33)26(30,31)24(20-10-12-21(13-11-20)25(27,28)29)34-16-18(2)23(35-24)19-6-4-3-5-7-19/h3-15,23H,2,16H2,1H3/t23-,24-/m1/s1
InChIKeyMBBBNHOUWXSMMI-DNQXCXABSA-N
XLogP6.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US9771320, Example 74
CID 118220716
US9771320, Example 58
CID 118220764
US9771320, Example 57
CID 118220777
US9771320, Example 4
CID 118220809
US9771320, Example 97
CID 118220850
US9771320, Example 20
CID 91820649
1,3-Difluoro-2-(((1,1,1,3,3,3-hexafluoro-2-(4-(1-((4-fluorophenyl)sulfonyl)-4-methoxycyclohexyl)phenyl)propan-2-yl)oxy)methyl)benzene
CID 118209381
US9771320, Example 18
CID 118212163
US9771320, Example 3
CID 118212172
US9771320, Example 40
CID 118212173
US9771320, Example 24
CID 118212605
US9771320, Example 1
CID 118212778

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[difluoro-(4-methylphenyl)sulfonylmethyl]-5-methylidene-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane?
The IUPAC name of (2R,4S)-2-[difluoro-(4-methylphenyl)sulfonylmethyl]-5-methylidene-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane (CID 164675242) is (2R,4S)-2-[difluoro-(4-methylphenyl)sulfonylmethyl]-5-methylidene-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane.
What is the SMILES notation for (2R,4S)-2-[difluoro-(4-methylphenyl)sulfonylmethyl]-5-methylidene-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane?
The canonical SMILES for (2R,4S)-2-[difluoro-(4-methylphenyl)sulfonylmethyl]-5-methylidene-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane is C=C1CO[C@@](c2ccc(C(F)(F)F)cc2)(C(F)(F)S(=O)(=O)c2ccc(C)cc2)O[C@H]1c1ccccc1.
What is the InChIKey of (2R,4S)-2-[difluoro-(4-methylphenyl)sulfonylmethyl]-5-methylidene-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane?
The InChIKey is MBBBNHOUWXSMMI-DNQXCXABSA-N. The full InChI is InChI=1S/C26H21F5O4S/c1-17-8-14-22(15-9-17)36(32,33)26(30,31)24(20-10-12-21(13-11-20)25(27,28)29)34-16-18(2)23(35-24)19-6-4-3-5-7-19/h3-15,23H,2,16H2,1H3/t23-,24-/m1/s1.
What are the key properties of (2R,4S)-2-[difluoro-(4-methylphenyl)sulfonylmethyl]-5-methylidene-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane?
(2R,4S)-2-[difluoro-(4-methylphenyl)sulfonylmethyl]-5-methylidene-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane has a molecular weight of 524.51 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[difluoro-(4-methylphenyl)sulfonylmethyl]-5-methylidene-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane is sourced from PubChem (CID 164675242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).