3-[[(3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]sulfonyl]-5-fluorobenzoic acid

C14H16FNO5S — CID 154755365

IUPAC3-[[(3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]sulfonyl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(S(=O)(=O)N2CCC[C@H]3OCC[C@H]32)c1
InChIInChI=1S/C14H16FNO5S/c15-10-6-9(14(17)18)7-11(8-10)22(19,20)16-4-1-2-13-12(16)3-5-21-13/h6-8,12-13H,1-5H2,(H,17,18)/t12-,13-/m1/s1
InChIKeySWHKEAKPKTYUIY-CHWSQXEVSA-N
MW329.35 g/mol
LogP1.47
Rot. Bonds3

About 3-[[(3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]sulfonyl]-5-fluorobenzoic acid

3-[[(3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]sulfonyl]-5-fluorobenzoic acid (PubChem CID 154755365) has the molecular formula C14H16FNO5S and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-[[(3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]sulfonyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[(3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]sulfonyl]-5-fluorobenzoic acid
PubChem CID154755365
Molecular FormulaC14H16FNO5S
Molecular Weight329.35 g/mol
Exact Mass329.07
IUPAC Name3-[[(3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]sulfonyl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(S(=O)(=O)N2CCC[C@H]3OCC[C@H]32)c1
InChIInChI=1S/C14H16FNO5S/c15-10-6-9(14(17)18)7-11(8-10)22(19,20)16-4-1-2-13-12(16)3-5-21-13/h6-8,12-13H,1-5H2,(H,17,18)/t12-,13-/m1/s1
InChIKeySWHKEAKPKTYUIY-CHWSQXEVSA-N
XLogP1.47
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[(3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]sulfonyl]-5-fluorobenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]sulfonyl]-5-fluorobenzoic acid?
The IUPAC name of 3-[[(3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]sulfonyl]-5-fluorobenzoic acid (CID 154755365) is 3-[[(3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]sulfonyl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[[(3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]sulfonyl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[[(3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]sulfonyl]-5-fluorobenzoic acid is O=C(O)c1cc(F)cc(S(=O)(=O)N2CCC[C@H]3OCC[C@H]32)c1.
What is the InChIKey of 3-[[(3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]sulfonyl]-5-fluorobenzoic acid?
The InChIKey is SWHKEAKPKTYUIY-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H16FNO5S/c15-10-6-9(14(17)18)7-11(8-10)22(19,20)16-4-1-2-13-12(16)3-5-21-13/h6-8,12-13H,1-5H2,(H,17,18)/t12-,13-/m1/s1.
What are the key properties of 3-[[(3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]sulfonyl]-5-fluorobenzoic acid?
3-[[(3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]sulfonyl]-5-fluorobenzoic acid has a molecular weight of 329.35 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]sulfonyl]-5-fluorobenzoic acid is sourced from PubChem (CID 154755365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).