(4S)-4-[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethenyl]-1,3-dioxolane

C18H15F3O6S — CID 70139503

IUPAC(4S)-4-[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethenyl]-1,3-dioxolane
SMILESO=S(=O)(C=C[C@H]1COCO1)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H15F3O6S/c19-18(20,21)27-15-3-1-13(2-4-15)26-14-5-7-17(8-6-14)28(22,23)10-9-16-11-24-12-25-16/h1-10,16H,11-12H2/t16-/m0/s1
InChIKeyPCBBPMXWZFFSKK-INIZCTEOSA-N
MW416.37 g/mol
LogP4.04
Rot. Bonds6

About (4S)-4-[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethenyl]-1,3-dioxolane

(4S)-4-[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethenyl]-1,3-dioxolane (PubChem CID 70139503) has the molecular formula C18H15F3O6S and a molecular weight of 416.37 g/mol. Its IUPAC name is (4S)-4-[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethenyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-4-[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethenyl]-1,3-dioxolane
PubChem CID70139503
Molecular FormulaC18H15F3O6S
Molecular Weight416.37 g/mol
Exact Mass416.05
IUPAC Name(4S)-4-[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethenyl]-1,3-dioxolane
SMILESO=S(=O)(C=C[C@H]1COCO1)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H15F3O6S/c19-18(20,21)27-15-3-1-13(2-4-15)26-14-5-7-17(8-6-14)28(22,23)10-9-16-11-24-12-25-16/h1-10,16H,11-12H2/t16-/m0/s1
InChIKeyPCBBPMXWZFFSKK-INIZCTEOSA-N
XLogP4.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethenyl]-1,3-dioxolane with MolForge

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Related Compounds

tert-butyl-dimethyl-[2-[(E)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylprop-2-enoxy]ethoxy]silane
CID 10864402
(1S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethanol
CID 70141531
N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]formamide
CID 142859135
(3R)-3-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylmorpholine
CID 51939603
[4-(trifluoromethoxy)phenyl] benzenesulfonate
CID 174480543
[3-[4-(trifluoromethoxy)phenyl]sulfonyloxycyclohexyl] 4-(trifluoromethoxy)benzenesulfonate
CID 90817223
[1-cyclopropyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]carbamic acid
CID 70252945
N-fluoro-4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]sulfonylbenzenesulfonamide
CID 57337680
[5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-4-yl] hydrogen carbonate
CID 69149390
2-methoxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylmorpholin-2-yl]prop-2-enoic acid
CID 66681548
N-morpholin-4-yl-4-(trifluoromethoxy)benzenesulfonamide
CID 4998109
4-(trifluoromethoxy)benzenesulfonohydrazide
CID 2744727

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethenyl]-1,3-dioxolane?
The IUPAC name of (4S)-4-[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethenyl]-1,3-dioxolane (CID 70139503) is (4S)-4-[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethenyl]-1,3-dioxolane.
What is the SMILES notation for (4S)-4-[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethenyl]-1,3-dioxolane?
The canonical SMILES for (4S)-4-[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethenyl]-1,3-dioxolane is O=S(=O)(C=C[C@H]1COCO1)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (4S)-4-[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethenyl]-1,3-dioxolane?
The InChIKey is PCBBPMXWZFFSKK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15F3O6S/c19-18(20,21)27-15-3-1-13(2-4-15)26-14-5-7-17(8-6-14)28(22,23)10-9-16-11-24-12-25-16/h1-10,16H,11-12H2/t16-/m0/s1.
What are the key properties of (4S)-4-[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethenyl]-1,3-dioxolane?
(4S)-4-[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethenyl]-1,3-dioxolane has a molecular weight of 416.37 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethenyl]-1,3-dioxolane is sourced from PubChem (CID 70139503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).