sodium 4-[1,1,1,2,5,5,6,6,6-nonafluoro-3,4-bis(trifluoromethyl)hex-3-en-2-yl]oxybenzenesulfonate

C14H4F15NaO4S — CID 53438025

IUPACsodium 4-[1,1,1,2,5,5,6,6,6-nonafluoro-3,4-bis(trifluoromethyl)hex-3-en-2-yl]oxybenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OC(F)(C(=C(C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C14H5F15O4S.Na/c15-9(16,13(24,25)26)7(11(18,19)20)8(12(21,22)23)10(17,14(27,28)29)33-5-1-3-6(4-2-5)34(30,31)32;/h1-4H,(H,30,31,32);/q;+1/p-1
InChIKeyGZRNRYCQJMKNSM-UHFFFAOYSA-M
MW576.21 g/mol
LogP2.82
Rot. Bonds5

About sodium 4-[1,1,1,2,5,5,6,6,6-nonafluoro-3,4-bis(trifluoromethyl)hex-3-en-2-yl]oxybenzenesulfonate

sodium 4-[1,1,1,2,5,5,6,6,6-nonafluoro-3,4-bis(trifluoromethyl)hex-3-en-2-yl]oxybenzenesulfonate (PubChem CID 53438025) has the molecular formula C14H4F15NaO4S and a molecular weight of 576.21 g/mol. Its IUPAC name is sodium 4-[1,1,1,2,5,5,6,6,6-nonafluoro-3,4-bis(trifluoromethyl)hex-3-en-2-yl]oxybenzenesulfonate.

Molecular Properties

Compound Namesodium 4-[1,1,1,2,5,5,6,6,6-nonafluoro-3,4-bis(trifluoromethyl)hex-3-en-2-yl]oxybenzenesulfonate
PubChem CID53438025
Molecular FormulaC14H4F15NaO4S
Molecular Weight576.21 g/mol
Exact Mass575.95
IUPAC Namesodium 4-[1,1,1,2,5,5,6,6,6-nonafluoro-3,4-bis(trifluoromethyl)hex-3-en-2-yl]oxybenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OC(F)(C(=C(C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C14H5F15O4S.Na/c15-9(16,13(24,25)26)7(11(18,19)20)8(12(21,22)23)10(17,14(27,28)29)33-5-1-3-6(4-2-5)34(30,31)32;/h1-4H,(H,30,31,32);/q;+1/p-1
InChIKeyGZRNRYCQJMKNSM-UHFFFAOYSA-M
XLogP2.82
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.21
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 4-[1,1,1,2,5,5,6,6,6-nonafluoro-3,4-bis(trifluoromethyl)hex-3-en-2-yl]oxybenzenesulfonate?
The IUPAC name of sodium 4-[1,1,1,2,5,5,6,6,6-nonafluoro-3,4-bis(trifluoromethyl)hex-3-en-2-yl]oxybenzenesulfonate (CID 53438025) is sodium 4-[1,1,1,2,5,5,6,6,6-nonafluoro-3,4-bis(trifluoromethyl)hex-3-en-2-yl]oxybenzenesulfonate.
What is the SMILES notation for sodium 4-[1,1,1,2,5,5,6,6,6-nonafluoro-3,4-bis(trifluoromethyl)hex-3-en-2-yl]oxybenzenesulfonate?
The canonical SMILES for sodium 4-[1,1,1,2,5,5,6,6,6-nonafluoro-3,4-bis(trifluoromethyl)hex-3-en-2-yl]oxybenzenesulfonate is O=S(=O)([O-])c1ccc(OC(F)(C(=C(C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium 4-[1,1,1,2,5,5,6,6,6-nonafluoro-3,4-bis(trifluoromethyl)hex-3-en-2-yl]oxybenzenesulfonate?
The InChIKey is GZRNRYCQJMKNSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H5F15O4S.Na/c15-9(16,13(24,25)26)7(11(18,19)20)8(12(21,22)23)10(17,14(27,28)29)33-5-1-3-6(4-2-5)34(30,31)32;/h1-4H,(H,30,31,32);/q;+1/p-1.
What are the key properties of sodium 4-[1,1,1,2,5,5,6,6,6-nonafluoro-3,4-bis(trifluoromethyl)hex-3-en-2-yl]oxybenzenesulfonate?
sodium 4-[1,1,1,2,5,5,6,6,6-nonafluoro-3,4-bis(trifluoromethyl)hex-3-en-2-yl]oxybenzenesulfonate has a molecular weight of 576.21 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[1,1,1,2,5,5,6,6,6-nonafluoro-3,4-bis(trifluoromethyl)hex-3-en-2-yl]oxybenzenesulfonate is sourced from PubChem (CID 53438025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).