2,2,3,3,3-pentafluoropropyl 4-methylbenzenesulfonate

C10H9F5O3S — CID 2776017

IUPAC2,2,3,3,3-pentafluoropropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C10H9F5O3S/c1-7-2-4-8(5-3-7)19(16,17)18-6-9(11,12)10(13,14)15/h2-5H,6H2,1H3
InChIKeyJBHQQXONFHOEQU-UHFFFAOYSA-N
MW304.24 g/mol
LogP2.90
Rot. Bonds4

About 2,2,3,3,3-pentafluoropropyl 4-methylbenzenesulfonate

2,2,3,3,3-pentafluoropropyl 4-methylbenzenesulfonate (PubChem CID 2776017) has the molecular formula C10H9F5O3S and a molecular weight of 304.24 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 4-methylbenzenesulfonate
PubChem CID2776017
Molecular FormulaC10H9F5O3S
Molecular Weight304.24 g/mol
Exact Mass304.02
IUPAC Name2,2,3,3,3-pentafluoropropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C10H9F5O3S/c1-7-2-4-8(5-3-7)19(16,17)18-6-9(11,12)10(13,14)15/h2-5H,6H2,1H3
InChIKeyJBHQQXONFHOEQU-UHFFFAOYSA-N
XLogP2.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2,2,3,3,3-pentafluoropropyl 4-methylbenzenesulfonate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 4-methylbenzenesulfonate (CID 2776017) is 2,2,3,3,3-pentafluoropropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 4-methylbenzenesulfonate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 4-methylbenzenesulfonate?
The InChIKey is JBHQQXONFHOEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F5O3S/c1-7-2-4-8(5-3-7)19(16,17)18-6-9(11,12)10(13,14)15/h2-5H,6H2,1H3.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 4-methylbenzenesulfonate?
2,2,3,3,3-pentafluoropropyl 4-methylbenzenesulfonate has a molecular weight of 304.24 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 2776017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).