2,2,3,3-tetrafluoropropyl 4-chlorobenzenesulfonate

C9H7ClF4O3S — CID 2277447

IUPAC2,2,3,3-tetrafluoropropyl 4-chlorobenzenesulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClF4O3S/c10-6-1-3-7(4-2-6)18(15,16)17-5-9(13,14)8(11)12/h1-4,8H,5H2
InChIKeyQOFMSQWYDLRAIX-UHFFFAOYSA-N
MW306.66 g/mol
LogP2.95
Rot. Bonds5

About 2,2,3,3-tetrafluoropropyl 4-chlorobenzenesulfonate

2,2,3,3-tetrafluoropropyl 4-chlorobenzenesulfonate (PubChem CID 2277447) has the molecular formula C9H7ClF4O3S and a molecular weight of 306.66 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 4-chlorobenzenesulfonate
PubChem CID2277447
Molecular FormulaC9H7ClF4O3S
Molecular Weight306.66 g/mol
Exact Mass305.97
IUPAC Name2,2,3,3-tetrafluoropropyl 4-chlorobenzenesulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClF4O3S/c10-6-1-3-7(4-2-6)18(15,16)17-5-9(13,14)8(11)12/h1-4,8H,5H2
InChIKeyQOFMSQWYDLRAIX-UHFFFAOYSA-N
XLogP2.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.66
LogP ≤ 52.95
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-tetrafluoropropyl 4-chlorobenzenesulfonate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 4-chlorobenzenesulfonate (CID 2277447) is 2,2,3,3-tetrafluoropropyl 4-chlorobenzenesulfonate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 4-chlorobenzenesulfonate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 4-chlorobenzenesulfonate is O=S(=O)(OCC(F)(F)C(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 4-chlorobenzenesulfonate?
The InChIKey is QOFMSQWYDLRAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF4O3S/c10-6-1-3-7(4-2-6)18(15,16)17-5-9(13,14)8(11)12/h1-4,8H,5H2.
What are the key properties of 2,2,3,3-tetrafluoropropyl 4-chlorobenzenesulfonate?
2,2,3,3-tetrafluoropropyl 4-chlorobenzenesulfonate has a molecular weight of 306.66 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 4-chlorobenzenesulfonate is sourced from PubChem (CID 2277447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).