sodium 4-(1,1,3,3,3-pentafluoroprop-1-en-2-yloxy)benzenesulfonate

C9H4F5NaO4S — CID 23382965

IUPACsodium 4-(1,1,3,3,3-pentafluoroprop-1-en-2-yloxy)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OC(=C(F)F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C9H5F5O4S.Na/c10-8(11)7(9(12,13)14)18-5-1-3-6(4-2-5)19(15,16)17;/h1-4H,(H,15,16,17);/q;+1/p-1
InChIKeyQKNAMWOHWOBSHO-UHFFFAOYSA-M
MW326.17 g/mol
LogP-0.36
Rot. Bonds3

About sodium 4-(1,1,3,3,3-pentafluoroprop-1-en-2-yloxy)benzenesulfonate

sodium 4-(1,1,3,3,3-pentafluoroprop-1-en-2-yloxy)benzenesulfonate (PubChem CID 23382965) has the molecular formula C9H4F5NaO4S and a molecular weight of 326.17 g/mol. Its IUPAC name is sodium 4-(1,1,3,3,3-pentafluoroprop-1-en-2-yloxy)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(1,1,3,3,3-pentafluoroprop-1-en-2-yloxy)benzenesulfonate
PubChem CID23382965
Molecular FormulaC9H4F5NaO4S
Molecular Weight326.17 g/mol
Exact Mass325.96
IUPAC Namesodium 4-(1,1,3,3,3-pentafluoroprop-1-en-2-yloxy)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OC(=C(F)F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C9H5F5O4S.Na/c10-8(11)7(9(12,13)14)18-5-1-3-6(4-2-5)19(15,16)17;/h1-4H,(H,15,16,17);/q;+1/p-1
InChIKeyQKNAMWOHWOBSHO-UHFFFAOYSA-M
XLogP-0.36
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-(1,1,3,3,3-pentafluoroprop-1-en-2-yloxy)benzenesulfonate?
The IUPAC name of sodium 4-(1,1,3,3,3-pentafluoroprop-1-en-2-yloxy)benzenesulfonate (CID 23382965) is sodium 4-(1,1,3,3,3-pentafluoroprop-1-en-2-yloxy)benzenesulfonate.
What is the SMILES notation for sodium 4-(1,1,3,3,3-pentafluoroprop-1-en-2-yloxy)benzenesulfonate?
The canonical SMILES for sodium 4-(1,1,3,3,3-pentafluoroprop-1-en-2-yloxy)benzenesulfonate is O=S(=O)([O-])c1ccc(OC(=C(F)F)C(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium 4-(1,1,3,3,3-pentafluoroprop-1-en-2-yloxy)benzenesulfonate?
The InChIKey is QKNAMWOHWOBSHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H5F5O4S.Na/c10-8(11)7(9(12,13)14)18-5-1-3-6(4-2-5)19(15,16)17;/h1-4H,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 4-(1,1,3,3,3-pentafluoroprop-1-en-2-yloxy)benzenesulfonate?
sodium 4-(1,1,3,3,3-pentafluoroprop-1-en-2-yloxy)benzenesulfonate has a molecular weight of 326.17 g/mol, XLogP of -0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(1,1,3,3,3-pentafluoroprop-1-en-2-yloxy)benzenesulfonate is sourced from PubChem (CID 23382965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).