sodium 2-[2,4-bis(methoxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate

C11H13F4NaO7S — CID 86700528

IUPACsodium 2-[2,4-bis(methoxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate
SMILESCOC(=O)C1CC(C(=O)OC)C(C(F)(F)C(F)(F)S(=O)(=O)[O-])C1.[Na+]
InChIInChI=1S/C11H14F4O7S.Na/c1-21-8(16)5-3-6(9(17)22-2)7(4-5)10(12,13)11(14,15)23(18,19)20;/h5-7H,3-4H2,1-2H3,(H,18,19,20);/q;+1/p-1
InChIKeyCKTZWXRIJVIHIU-UHFFFAOYSA-M
MW388.27 g/mol
LogP-2.25
Rot. Bonds5

About sodium 2-[2,4-bis(methoxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate

sodium 2-[2,4-bis(methoxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 86700528) has the molecular formula C11H13F4NaO7S and a molecular weight of 388.27 g/mol. Its IUPAC name is sodium 2-[2,4-bis(methoxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Namesodium 2-[2,4-bis(methoxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate
PubChem CID86700528
Molecular FormulaC11H13F4NaO7S
Molecular Weight388.27 g/mol
Exact Mass388.02
IUPAC Namesodium 2-[2,4-bis(methoxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate
SMILESCOC(=O)C1CC(C(=O)OC)C(C(F)(F)C(F)(F)S(=O)(=O)[O-])C1.[Na+]
InChIInChI=1S/C11H14F4O7S.Na/c1-21-8(16)5-3-6(9(17)22-2)7(4-5)10(12,13)11(14,15)23(18,19)20;/h5-7H,3-4H2,1-2H3,(H,18,19,20);/q;+1/p-1
InChIKeyCKTZWXRIJVIHIU-UHFFFAOYSA-M
XLogP-2.25
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 5-2.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2,4-bis(methoxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of sodium 2-[2,4-bis(methoxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate (CID 86700528) is sodium 2-[2,4-bis(methoxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for sodium 2-[2,4-bis(methoxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for sodium 2-[2,4-bis(methoxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate is COC(=O)C1CC(C(=O)OC)C(C(F)(F)C(F)(F)S(=O)(=O)[O-])C1.[Na+].
What is the InChIKey of sodium 2-[2,4-bis(methoxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is CKTZWXRIJVIHIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14F4O7S.Na/c1-21-8(16)5-3-6(9(17)22-2)7(4-5)10(12,13)11(14,15)23(18,19)20;/h5-7H,3-4H2,1-2H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 2-[2,4-bis(methoxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate?
sodium 2-[2,4-bis(methoxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 388.27 g/mol, XLogP of -2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2,4-bis(methoxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 86700528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).