7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonic acid

C11H16F8O4S — CID 58436053

IUPAC7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonic acid
SMILESCCCCOCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H16F8O4S/c1-2-3-6-23-7-4-5-8(12,13)9(14,15)10(16,17)11(18,19)24(20,21)22/h2-7H2,1H3,(H,20,21,22)
InChIKeyDGRJQPLOIHDOSD-UHFFFAOYSA-N
MW396.30 g/mol
LogP3.97
Rot. Bonds11

About 7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonic acid

7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonic acid (PubChem CID 58436053) has the molecular formula C11H16F8O4S and a molecular weight of 396.30 g/mol. Its IUPAC name is 7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonic acid.

Molecular Properties

Compound Name7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonic acid
PubChem CID58436053
Molecular FormulaC11H16F8O4S
Molecular Weight396.30 g/mol
Exact Mass396.06
IUPAC Name7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonic acid
SMILESCCCCOCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H16F8O4S/c1-2-3-6-23-7-4-5-8(12,13)9(14,15)10(16,17)11(18,19)24(20,21)22/h2-7H2,1H3,(H,20,21,22)
InChIKeyDGRJQPLOIHDOSD-UHFFFAOYSA-N
XLogP3.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 53.97
H-Bond Donors ≤ 51
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonic acid?
The IUPAC name of 7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonic acid (CID 58436053) is 7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonic acid.
What is the SMILES notation for 7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonic acid?
The canonical SMILES for 7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonic acid is CCCCOCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonic acid?
The InChIKey is DGRJQPLOIHDOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F8O4S/c1-2-3-6-23-7-4-5-8(12,13)9(14,15)10(16,17)11(18,19)24(20,21)22/h2-7H2,1H3,(H,20,21,22).
What are the key properties of 7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonic acid?
7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonic acid has a molecular weight of 396.30 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonic acid is sourced from PubChem (CID 58436053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).