1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid

C14H17F5O7S — CID 59222732

IUPAC1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid
SMILESC=C(C)C(=O)OC1CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C14H17F5O7S/c1-7(2)10(20)25-9-5-3-8(4-6-9)11(21)26-12(13(15,16)17)14(18,19)27(22,23)24/h8-9,12H,1,3-6H2,2H3,(H,22,23,24)
InChIKeySVKAZMKUXRXVCT-UHFFFAOYSA-N
MW424.34 g/mol
LogP2.62
Rot. Bonds6

About 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid (PubChem CID 59222732) has the molecular formula C14H17F5O7S and a molecular weight of 424.34 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid
PubChem CID59222732
Molecular FormulaC14H17F5O7S
Molecular Weight424.34 g/mol
Exact Mass424.06
IUPAC Name1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid
SMILESC=C(C)C(=O)OC1CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C14H17F5O7S/c1-7(2)10(20)25-9-5-3-8(4-6-9)11(21)26-12(13(15,16)17)14(18,19)27(22,23)24/h8-9,12H,1,3-6H2,2H3,(H,22,23,24)
InChIKeySVKAZMKUXRXVCT-UHFFFAOYSA-N
XLogP2.62
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 52.62
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 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid (CID 59222732) is 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid is C=C(C)C(=O)OC1CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The InChIKey is SVKAZMKUXRXVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5O7S/c1-7(2)10(20)25-9-5-3-8(4-6-9)11(21)26-12(13(15,16)17)14(18,19)27(22,23)24/h8-9,12H,1,3-6H2,2H3,(H,22,23,24).
What are the key properties of 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid has a molecular weight of 424.34 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 59222732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).