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

C10H8ClF13O3S — CID 134692293

IUPAC3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)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)F
InChIInChI=1S/C10H8ClF13O3S/c11-28(25,26)3-1-2-27-4-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)24/h1-4H2
InChIKeyWBWGHUWIGJYSBZ-UHFFFAOYSA-N
MW490.67 g/mol
LogP4.70
Rot. Bonds10

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

3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonyl chloride (PubChem CID 134692293) has the molecular formula C10H8ClF13O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonyl chloride
PubChem CID134692293
Molecular FormulaC10H8ClF13O3S
Molecular Weight490.67 g/mol
Exact Mass489.97
IUPAC Name3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)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)F
InChIInChI=1S/C10H8ClF13O3S/c11-28(25,26)3-1-2-27-4-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)24/h1-4H2
InChIKeyWBWGHUWIGJYSBZ-UHFFFAOYSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 54.70
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-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonyl chloride?
The IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonyl chloride (CID 134692293) is 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonyl chloride.
What is the SMILES notation for 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonyl chloride?
The canonical SMILES for 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)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)F.
What is the InChIKey of 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonyl chloride?
The InChIKey is WBWGHUWIGJYSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF13O3S/c11-28(25,26)3-1-2-27-4-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)24/h1-4H2.
What are the key properties of 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonyl chloride?
3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonyl chloride has a molecular weight of 490.67 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)propane-1-sulfonyl chloride is sourced from PubChem (CID 134692293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).