sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonate

C14H7F12NaO5S — CID 53432501

IUPACsodium 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H8F12O5S.Na/c15-9(16)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)5-31-8(27)6-3-1-2-4-7(6)32(28,29)30;/h1-4,9H,5H2,(H,28,29,30);/q;+1/p-1
InChIKeyMQLGEVBWKKFBQN-UHFFFAOYSA-M
MW538.24 g/mol
LogP1.19
Rot. Bonds9

About sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonate

sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonate (PubChem CID 53432501) has the molecular formula C14H7F12NaO5S and a molecular weight of 538.24 g/mol. Its IUPAC name is sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonate
PubChem CID53432501
Molecular FormulaC14H7F12NaO5S
Molecular Weight538.24 g/mol
Exact Mass537.97
IUPAC Namesodium 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H8F12O5S.Na/c15-9(16)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)5-31-8(27)6-3-1-2-4-7(6)32(28,29)30;/h1-4,9H,5H2,(H,28,29,30);/q;+1/p-1
InChIKeyMQLGEVBWKKFBQN-UHFFFAOYSA-M
XLogP1.19
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.24
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonate?
The IUPAC name of sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonate (CID 53432501) is sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonate.
What is the SMILES notation for sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonate?
The canonical SMILES for sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonate is O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonate?
The InChIKey is MQLGEVBWKKFBQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8F12O5S.Na/c15-9(16)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)5-31-8(27)6-3-1-2-4-7(6)32(28,29)30;/h1-4,9H,5H2,(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonate?
sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonate has a molecular weight of 538.24 g/mol, XLogP of 1.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonate is sourced from PubChem (CID 53432501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).