1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate

C14H17F2O7S- — CID 140590505

IUPAC1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
SMILESC=C(C)C(=O)OC1CC2CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])C1C2
InChIInChI=1S/C14H18F2O7S/c1-7(2)12(17)23-11-5-8-3-9(11)10(4-8)13(18)22-6-14(15,16)24(19,20)21/h8-11H,1,3-6H2,2H3,(H,19,20,21)/p-1
InChIKeyKMCLPEDACCVNNP-UHFFFAOYSA-M
MW367.35 g/mol
LogP1.20
Rot. Bonds6

About 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate

1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate (PubChem CID 140590505) has the molecular formula C14H17F2O7S- and a molecular weight of 367.35 g/mol. Its IUPAC name is 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
PubChem CID140590505
Molecular FormulaC14H17F2O7S-
Molecular Weight367.35 g/mol
Exact Mass367.07
IUPAC Name1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
SMILESC=C(C)C(=O)OC1CC2CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])C1C2
InChIInChI=1S/C14H18F2O7S/c1-7(2)12(17)23-11-5-8-3-9(11)10(4-8)13(18)22-6-14(15,16)24(19,20)21/h8-11H,1,3-6H2,2H3,(H,19,20,21)/p-1
InChIKeyKMCLPEDACCVNNP-UHFFFAOYSA-M
XLogP1.20
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate (CID 140590505) is 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate is C=C(C)C(=O)OC1CC2CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])C1C2.
What is the InChIKey of 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate?
The InChIKey is KMCLPEDACCVNNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18F2O7S/c1-7(2)12(17)23-11-5-8-3-9(11)10(4-8)13(18)22-6-14(15,16)24(19,20)21/h8-11H,1,3-6H2,2H3,(H,19,20,21)/p-1.
What are the key properties of 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate?
1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate has a molecular weight of 367.35 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 140590505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).