1,1,3,3,3-pentafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propane-1-sulfonic acid

C13H13F5O5S — CID 90329044

IUPAC1,1,3,3,3-pentafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC=C3C(CC3C1)C2
InChIInChI=1S/C13H13F5O5S/c14-12(15,16)9(13(17,18)24(20,21)22)23-10(19)11-2-1-8-6(4-11)3-7(8)5-11/h1,6-7,9H,2-5H2,(H,20,21,22)
InChIKeyJVCSDDIFCOFJRD-UHFFFAOYSA-N
MW376.30 g/mol
LogP2.69
Rot. Bonds4

About 1,1,3,3,3-pentafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propane-1-sulfonic acid (PubChem CID 90329044) has the molecular formula C13H13F5O5S and a molecular weight of 376.30 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propane-1-sulfonic acid
PubChem CID90329044
Molecular FormulaC13H13F5O5S
Molecular Weight376.30 g/mol
Exact Mass376.04
IUPAC Name1,1,3,3,3-pentafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC=C3C(CC3C1)C2
InChIInChI=1S/C13H13F5O5S/c14-12(15,16)9(13(17,18)24(20,21)22)23-10(19)11-2-1-8-6(4-11)3-7(8)5-11/h1,6-7,9H,2-5H2,(H,20,21,22)
InChIKeyJVCSDDIFCOFJRD-UHFFFAOYSA-N
XLogP2.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1,1,3,3,3-pentafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propane-1-sulfonic acid (CID 90329044) is 1,1,3,3,3-pentafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propane-1-sulfonic acid is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC=C3C(CC3C1)C2.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propane-1-sulfonic acid?
The InChIKey is JVCSDDIFCOFJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5O5S/c14-12(15,16)9(13(17,18)24(20,21)22)23-10(19)11-2-1-8-6(4-11)3-7(8)5-11/h1,6-7,9H,2-5H2,(H,20,21,22).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propane-1-sulfonic acid has a molecular weight of 376.30 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 90329044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).