7-(trifluoromethylsulfonyloxy)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid

C14H14F3NO6S — CID 87411691

IUPAC7-(trifluoromethylsulfonyloxy)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid
SMILESO=C(O)N1CC2CCOc3c(OS(=O)(=O)C(F)(F)F)cccc3C2C1
InChIInChI=1S/C14H14F3NO6S/c15-14(16,17)25(21,22)24-11-3-1-2-9-10-7-18(13(19)20)6-8(10)4-5-23-12(9)11/h1-3,8,10H,4-7H2,(H,19,20)
InChIKeyHYODOHAWXVLCFW-UHFFFAOYSA-N
MW381.33 g/mol
LogP2.39
Rot. Bonds2

About 7-(trifluoromethylsulfonyloxy)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid

7-(trifluoromethylsulfonyloxy)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid (PubChem CID 87411691) has the molecular formula C14H14F3NO6S and a molecular weight of 381.33 g/mol. Its IUPAC name is 7-(trifluoromethylsulfonyloxy)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name7-(trifluoromethylsulfonyloxy)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid
PubChem CID87411691
Molecular FormulaC14H14F3NO6S
Molecular Weight381.33 g/mol
Exact Mass381.05
IUPAC Name7-(trifluoromethylsulfonyloxy)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid
SMILESO=C(O)N1CC2CCOc3c(OS(=O)(=O)C(F)(F)F)cccc3C2C1
InChIInChI=1S/C14H14F3NO6S/c15-14(16,17)25(21,22)24-11-3-1-2-9-10-7-18(13(19)20)6-8(10)4-5-23-12(9)11/h1-3,8,10H,4-7H2,(H,19,20)
InChIKeyHYODOHAWXVLCFW-UHFFFAOYSA-N
XLogP2.39
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethylsulfonyloxy)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid?
The IUPAC name of 7-(trifluoromethylsulfonyloxy)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid (CID 87411691) is 7-(trifluoromethylsulfonyloxy)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid.
What is the SMILES notation for 7-(trifluoromethylsulfonyloxy)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid?
The canonical SMILES for 7-(trifluoromethylsulfonyloxy)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid is O=C(O)N1CC2CCOc3c(OS(=O)(=O)C(F)(F)F)cccc3C2C1.
What is the InChIKey of 7-(trifluoromethylsulfonyloxy)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid?
The InChIKey is HYODOHAWXVLCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO6S/c15-14(16,17)25(21,22)24-11-3-1-2-9-10-7-18(13(19)20)6-8(10)4-5-23-12(9)11/h1-3,8,10H,4-7H2,(H,19,20).
What are the key properties of 7-(trifluoromethylsulfonyloxy)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid?
7-(trifluoromethylsulfonyloxy)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid has a molecular weight of 381.33 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethylsulfonyloxy)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 87411691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).