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

C14H20F2O7S — CID 58372327

IUPAC1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid
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)
InChIKeyXTKFLVQBYGZCEL-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.08
Rot. Bonds6

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

1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid (PubChem CID 58372327) has the molecular formula C14H20F2O7S and a molecular weight of 370.37 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid
PubChem CID58372327
Molecular FormulaC14H20F2O7S
Molecular Weight370.37 g/mol
Exact Mass370.09
IUPAC Name1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid
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)
InChIKeyXTKFLVQBYGZCEL-UHFFFAOYSA-N
XLogP2.08
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid (CID 58372327) is 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid 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-sulfonic acid?
The InChIKey is XTKFLVQBYGZCEL-UHFFFAOYSA-N. 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).
What are the key properties of 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid has a molecular weight of 370.37 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 58372327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).