3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propane-1-sulfonyl chloride

C10H9ClF12O3S — CID 134692284

IUPAC3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C10H9ClF12O3S/c11-27(24,25)3-1-2-26-4-6(14,15)8(18,19)10(22,23)9(20,21)7(16,17)5(12)13/h5H,1-4H2
InChIKeyNUXLCAMOSPBPGB-UHFFFAOYSA-N
MW472.68 g/mol
LogP4.40
Rot. Bonds11

About 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propane-1-sulfonyl chloride

3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propane-1-sulfonyl chloride (PubChem CID 134692284) has the molecular formula C10H9ClF12O3S and a molecular weight of 472.68 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propane-1-sulfonyl chloride
PubChem CID134692284
Molecular FormulaC10H9ClF12O3S
Molecular Weight472.68 g/mol
Exact Mass471.98
IUPAC Name3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C10H9ClF12O3S/c11-27(24,25)3-1-2-26-4-6(14,15)8(18,19)10(22,23)9(20,21)7(16,17)5(12)13/h5H,1-4H2
InChIKeyNUXLCAMOSPBPGB-UHFFFAOYSA-N
XLogP4.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.68
LogP ≤ 54.40
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propane-1-sulfonyl chloride?
The IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propane-1-sulfonyl chloride (CID 134692284) is 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propane-1-sulfonyl chloride.
What is the SMILES notation for 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propane-1-sulfonyl chloride?
The canonical SMILES for 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propane-1-sulfonyl chloride is O=S(=O)(Cl)CCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propane-1-sulfonyl chloride?
The InChIKey is NUXLCAMOSPBPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF12O3S/c11-27(24,25)3-1-2-26-4-6(14,15)8(18,19)10(22,23)9(20,21)7(16,17)5(12)13/h5H,1-4H2.
What are the key properties of 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propane-1-sulfonyl chloride?
3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propane-1-sulfonyl chloride has a molecular weight of 472.68 g/mol, XLogP of 4.40, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)propane-1-sulfonyl chloride is sourced from PubChem (CID 134692284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).