[5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-4-yl] hydrogen carbonate

C21H20F3NO8S — CID 69149390

IUPAC[5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-4-yl] hydrogen carbonate
SMILESO=C(O)OC1C2CCOC2CCN1S(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H20F3NO8S/c22-21(23,24)33-15-3-1-13(2-4-15)31-14-5-7-16(8-6-14)34(28,29)25-11-9-18-17(10-12-30-18)19(25)32-20(26)27/h1-8,17-19H,9-12H2,(H,26,27)
InChIKeyMNLWNADEIWBQME-UHFFFAOYSA-N
MW503.45 g/mol
LogP4.20
Rot. Bonds6

About [5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-4-yl] hydrogen carbonate

[5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-4-yl] hydrogen carbonate (PubChem CID 69149390) has the molecular formula C21H20F3NO8S and a molecular weight of 503.45 g/mol. Its IUPAC name is [5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-4-yl] hydrogen carbonate
PubChem CID69149390
Molecular FormulaC21H20F3NO8S
Molecular Weight503.45 g/mol
Exact Mass503.09
IUPAC Name[5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-4-yl] hydrogen carbonate
SMILESO=C(O)OC1C2CCOC2CCN1S(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H20F3NO8S/c22-21(23,24)33-15-3-1-13(2-4-15)31-14-5-7-16(8-6-14)34(28,29)25-11-9-18-17(10-12-30-18)19(25)32-20(26)27/h1-8,17-19H,9-12H2,(H,26,27)
InChIKeyMNLWNADEIWBQME-UHFFFAOYSA-N
XLogP4.20
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl] hydrogen carbonate
CID 66791379
(3aR,4R,7aS)-5-[4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carbohydrazide
CID 143262973
N-hydroxy-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-2-carboxamide
CID 140516726
[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]carbamic acid
CID 140516727
(3R)-3-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylmorpholine
CID 51939603
(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135089574
(3aR,7aR)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811658
3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid
CID 66681921
2-methoxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylmorpholin-2-yl]prop-2-enoic acid
CID 66681548
4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]morpholine
CID 118314272
(3aS,4S,7aR)-5-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carboxamide
CID 59663821
(2S)-1-(benzenesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-2-carboxamide
CID 2648500

Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-4-yl] hydrogen carbonate?
The IUPAC name of [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) is [5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-4-yl] hydrogen carbonate.
What is the SMILES notation for [5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-4-yl] hydrogen carbonate?
The canonical SMILES for [5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-4-yl] hydrogen carbonate is O=C(O)OC1C2CCOC2CCN1S(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of [5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-4-yl] hydrogen carbonate?
The InChIKey is MNLWNADEIWBQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO8S/c22-21(23,24)33-15-3-1-13(2-4-15)31-14-5-7-16(8-6-14)34(28,29)25-11-9-18-17(10-12-30-18)19(25)32-20(26)27/h1-8,17-19H,9-12H2,(H,26,27).
What are the key properties of [5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-4-yl] hydrogen carbonate?
[5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-4-yl] hydrogen carbonate has a molecular weight of 503.45 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-4-yl] hydrogen carbonate is sourced from PubChem (CID 69149390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).