2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethylamino]-1,1-difluoro-2-oxoethanesulfonate

C12H15F2N2O5S- — CID 58332643

IUPAC2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethylamino]-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(NCCNC(=O)C(F)(F)S(=O)(=O)[O-])C1CC2C=CC1C2
InChIInChI=1S/C12H16F2N2O5S/c13-12(14,22(19,20)21)11(18)16-4-3-15-10(17)9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2,(H,15,17)(H,16,18)(H,19,20,21)/p-1
InChIKeySBXLLSUVFYZZEE-UHFFFAOYSA-M
MW337.32 g/mol
LogP-0.43
Rot. Bonds6

About 2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethylamino]-1,1-difluoro-2-oxoethanesulfonate

2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethylamino]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 58332643) has the molecular formula C12H15F2N2O5S- and a molecular weight of 337.32 g/mol. Its IUPAC name is 2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethylamino]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethylamino]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID58332643
Molecular FormulaC12H15F2N2O5S-
Molecular Weight337.32 g/mol
Exact Mass337.07
IUPAC Name2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethylamino]-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(NCCNC(=O)C(F)(F)S(=O)(=O)[O-])C1CC2C=CC1C2
InChIInChI=1S/C12H16F2N2O5S/c13-12(14,22(19,20)21)11(18)16-4-3-15-10(17)9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2,(H,15,17)(H,16,18)(H,19,20,21)/p-1
InChIKeySBXLLSUVFYZZEE-UHFFFAOYSA-M
XLogP-0.43
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethylamino]-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethylamino]-1,1-difluoro-2-oxoethanesulfonate (CID 58332643) is 2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethylamino]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethylamino]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethylamino]-1,1-difluoro-2-oxoethanesulfonate is O=C(NCCNC(=O)C(F)(F)S(=O)(=O)[O-])C1CC2C=CC1C2.
What is the InChIKey of 2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethylamino]-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is SBXLLSUVFYZZEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16F2N2O5S/c13-12(14,22(19,20)21)11(18)16-4-3-15-10(17)9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2,(H,15,17)(H,16,18)(H,19,20,21)/p-1.
What are the key properties of 2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethylamino]-1,1-difluoro-2-oxoethanesulfonate?
2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethylamino]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 337.32 g/mol, XLogP of -0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethylamino]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 58332643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).