pentyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C9H11F9O3S — CID 18995399

IUPACpentyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F9O3S/c1-2-3-4-5-21-22(19,20)9(17,18)7(12,13)6(10,11)8(14,15)16/h2-5H2,1H3
InChIKeyBJDAZUVYMIJHBF-UHFFFAOYSA-N
MW370.23 g/mol
LogP3.95
Rot. Bonds8

About pentyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

pentyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 18995399) has the molecular formula C9H11F9O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is pentyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namepentyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID18995399
Molecular FormulaC9H11F9O3S
Molecular Weight370.23 g/mol
Exact Mass370.03
IUPAC Namepentyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F9O3S/c1-2-3-4-5-21-22(19,20)9(17,18)7(12,13)6(10,11)8(14,15)16/h2-5H2,1H3
InChIKeyBJDAZUVYMIJHBF-UHFFFAOYSA-N
XLogP3.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of pentyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 18995399) is pentyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for pentyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for pentyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of pentyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is BJDAZUVYMIJHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F9O3S/c1-2-3-4-5-21-22(19,20)9(17,18)7(12,13)6(10,11)8(14,15)16/h2-5H2,1H3.
What are the key properties of pentyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
pentyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 370.23 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 18995399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).