2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-3,3-bis(trifluoromethylsulfonyl)propan-1-ol

C14H18F6O6S2 — CID 87174622

IUPAC2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-3,3-bis(trifluoromethylsulfonyl)propan-1-ol
SMILESO=S(=O)(C(C(CO)COCC1CC2C=CC1C2)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F6O6S2/c15-13(16,17)27(22,23)12(28(24,25)14(18,19)20)11(5-21)7-26-6-10-4-8-1-2-9(10)3-8/h1-2,8-12,21H,3-7H2
InChIKeyRQYKQUIIQBQMOZ-UHFFFAOYSA-N
MW460.41 g/mol
LogP2.02
Rot. Bonds8

About 2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-3,3-bis(trifluoromethylsulfonyl)propan-1-ol

2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-3,3-bis(trifluoromethylsulfonyl)propan-1-ol (PubChem CID 87174622) has the molecular formula C14H18F6O6S2 and a molecular weight of 460.41 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-3,3-bis(trifluoromethylsulfonyl)propan-1-ol.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-3,3-bis(trifluoromethylsulfonyl)propan-1-ol
PubChem CID87174622
Molecular FormulaC14H18F6O6S2
Molecular Weight460.41 g/mol
Exact Mass460.04
IUPAC Name2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-3,3-bis(trifluoromethylsulfonyl)propan-1-ol
SMILESO=S(=O)(C(C(CO)COCC1CC2C=CC1C2)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F6O6S2/c15-13(16,17)27(22,23)12(28(24,25)14(18,19)20)11(5-21)7-26-6-10-4-8-1-2-9(10)3-8/h1-2,8-12,21H,3-7H2
InChIKeyRQYKQUIIQBQMOZ-UHFFFAOYSA-N
XLogP2.02
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-3,3-bis(trifluoromethylsulfonyl)propan-1-ol?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-3,3-bis(trifluoromethylsulfonyl)propan-1-ol (CID 87174622) is 2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-3,3-bis(trifluoromethylsulfonyl)propan-1-ol.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-3,3-bis(trifluoromethylsulfonyl)propan-1-ol?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-3,3-bis(trifluoromethylsulfonyl)propan-1-ol is O=S(=O)(C(C(CO)COCC1CC2C=CC1C2)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-3,3-bis(trifluoromethylsulfonyl)propan-1-ol?
The InChIKey is RQYKQUIIQBQMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O6S2/c15-13(16,17)27(22,23)12(28(24,25)14(18,19)20)11(5-21)7-26-6-10-4-8-1-2-9(10)3-8/h1-2,8-12,21H,3-7H2.
What are the key properties of 2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-3,3-bis(trifluoromethylsulfonyl)propan-1-ol?
2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-3,3-bis(trifluoromethylsulfonyl)propan-1-ol has a molecular weight of 460.41 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-3,3-bis(trifluoromethylsulfonyl)propan-1-ol is sourced from PubChem (CID 87174622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).