1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate

C14H19F2O7S- — CID 58372326

IUPAC1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate
SMILESC=C(C)C(=O)OC1CCC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])CC1
InChIInChI=1S/C14H20F2O7S/c1-8(2)12(17)23-11-6-4-10(5-7-11)13(18)22-9(3)14(15,16)24(19,20)21/h9-11H,1,4-7H2,2-3H3,(H,19,20,21)/p-1
InChIKeyXTKFLVQBYGZCEL-UHFFFAOYSA-M
MW369.36 g/mol
LogP1.73
Rot. Bonds6

About 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate

1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate (PubChem CID 58372326) has the molecular formula C14H19F2O7S- and a molecular weight of 369.36 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate
PubChem CID58372326
Molecular FormulaC14H19F2O7S-
Molecular Weight369.36 g/mol
Exact Mass369.08
IUPAC Name1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate
SMILESC=C(C)C(=O)OC1CCC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])CC1
InChIInChI=1S/C14H20F2O7S/c1-8(2)12(17)23-11-6-4-10(5-7-11)13(18)22-9(3)14(15,16)24(19,20)21/h9-11H,1,4-7H2,2-3H3,(H,19,20,21)/p-1
InChIKeyXTKFLVQBYGZCEL-UHFFFAOYSA-M
XLogP1.73
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 51.73
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-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate?
The IUPAC name of 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate (CID 58372326) is 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate is C=C(C)C(=O)OC1CCC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])CC1.
What is the InChIKey of 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate?
The InChIKey is XTKFLVQBYGZCEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20F2O7S/c1-8(2)12(17)23-11-6-4-10(5-7-11)13(18)22-9(3)14(15,16)24(19,20)21/h9-11H,1,4-7H2,2-3H3,(H,19,20,21)/p-1.
What are the key properties of 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate?
1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate has a molecular weight of 369.36 g/mol, XLogP of 1.73, 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-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 58372326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).