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

C14H16F5O7S- — CID 59222731

IUPAC1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate
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)/p-1
InChIKeySVKAZMKUXRXVCT-UHFFFAOYSA-M
MW423.33 g/mol
LogP2.28
Rot. Bonds6

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

1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate (PubChem CID 59222731) has the molecular formula C14H16F5O7S- and a molecular weight of 423.33 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate
PubChem CID59222731
Molecular FormulaC14H16F5O7S-
Molecular Weight423.33 g/mol
Exact Mass423.05
IUPAC Name1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate
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)/p-1
InChIKeySVKAZMKUXRXVCT-UHFFFAOYSA-M
XLogP2.28
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 52.28
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 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate (CID 59222731) is 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate 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-sulfonate?
The InChIKey is SVKAZMKUXRXVCT-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate?
1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate has a molecular weight of 423.33 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-sulfonate is sourced from PubChem (CID 59222731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).