(1S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethanol

C22H25F3O7S — CID 70141531

IUPAC(1S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethanol
SMILESCCC1(CC)OC[C@@H]([C@H](O)CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)O1
InChIInChI=1S/C22H25F3O7S/c1-3-21(4-2)29-13-20(32-21)19(26)14-33(27,28)18-11-9-16(10-12-18)30-15-5-7-17(8-6-15)31-22(23,24)25/h5-12,19-20,26H,3-4,13-14H2,1-2H3/t19-,20+/m1/s1
InChIKeyZNUUYBDDVIJDAL-UXHICEINSA-N
MW490.50 g/mol
LogP4.44
Rot. Bonds9

About (1S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethanol

(1S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethanol (PubChem CID 70141531) has the molecular formula C22H25F3O7S and a molecular weight of 490.50 g/mol. Its IUPAC name is (1S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethanol.

Molecular Properties

Compound Name(1S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethanol
PubChem CID70141531
Molecular FormulaC22H25F3O7S
Molecular Weight490.50 g/mol
Exact Mass490.13
IUPAC Name(1S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethanol
SMILESCCC1(CC)OC[C@@H]([C@H](O)CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)O1
InChIInChI=1S/C22H25F3O7S/c1-3-21(4-2)29-13-20(32-21)19(26)14-33(27,28)18-11-9-16(10-12-18)30-15-5-7-17(8-6-15)31-22(23,24)25/h5-12,19-20,26H,3-4,13-14H2,1-2H3/t19-,20+/m1/s1
InChIKeyZNUUYBDDVIJDAL-UXHICEINSA-N
XLogP4.44
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]formamide
CID 142859135
N-[1-(dimethylamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]hydroxylamine
CID 11133842
N-[(1S)-2-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide
CID 177399835
N-[(1S)-2-[dihydroxy-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-λ4-sulfanyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide
CID 58725689
[1-cyclopropyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]carbamic acid
CID 70252945
N-[1-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]hydroxylamine
CID 11103365
(4S)-4-[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethenyl]-1,3-dioxolane
CID 70139503
N-hydroxy-N-[1-thiophen-2-yl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]formamide
CID 10278697
N,N-dipropyl-4-(trifluoromethoxy)benzenesulfonamide
CID 17154292
ethyl 4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate;hydrochloride
CID 46938824
N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid
CID 70091600
trans-(1R,2R)-1-ethyl-2-[4-(trifluoromethoxy)phenyl]cyclopropan-1-amine;hydrochloride
CID 118483897

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethanol?
The IUPAC name of (1S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethanol (CID 70141531) is (1S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethanol.
What is the SMILES notation for (1S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethanol?
The canonical SMILES for (1S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethanol is CCC1(CC)OC[C@@H]([C@H](O)CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)O1.
What is the InChIKey of (1S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethanol?
The InChIKey is ZNUUYBDDVIJDAL-UXHICEINSA-N. The full InChI is InChI=1S/C22H25F3O7S/c1-3-21(4-2)29-13-20(32-21)19(26)14-33(27,28)18-11-9-16(10-12-18)30-15-5-7-17(8-6-15)31-22(23,24)25/h5-12,19-20,26H,3-4,13-14H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of (1S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethanol?
(1S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethanol has a molecular weight of 490.50 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethanol is sourced from PubChem (CID 70141531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).