5-(3,3,5,5-tetramethylhexyl)furan-2-sulfonic acid

C14H24O4S — CID 155158089

IUPAC5-(3,3,5,5-tetramethylhexyl)furan-2-sulfonic acid
SMILESCC(C)(C)CC(C)(C)CCc1ccc(S(=O)(=O)O)o1
InChIInChI=1S/C14H24O4S/c1-13(2,3)10-14(4,5)9-8-11-6-7-12(18-11)19(15,16)17/h6-7H,8-10H2,1-5H3,(H,15,16,17)
InChIKeyBLOSOFLNYRUPPJ-UHFFFAOYSA-N
MW288.41 g/mol
LogP3.92
Rot. Bonds5

About 5-(3,3,5,5-tetramethylhexyl)furan-2-sulfonic acid

5-(3,3,5,5-tetramethylhexyl)furan-2-sulfonic acid (PubChem CID 155158089) has the molecular formula C14H24O4S and a molecular weight of 288.41 g/mol. Its IUPAC name is 5-(3,3,5,5-tetramethylhexyl)furan-2-sulfonic acid.

Molecular Properties

Compound Name5-(3,3,5,5-tetramethylhexyl)furan-2-sulfonic acid
PubChem CID155158089
Molecular FormulaC14H24O4S
Molecular Weight288.41 g/mol
Exact Mass288.14
IUPAC Name5-(3,3,5,5-tetramethylhexyl)furan-2-sulfonic acid
SMILESCC(C)(C)CC(C)(C)CCc1ccc(S(=O)(=O)O)o1
InChIInChI=1S/C14H24O4S/c1-13(2,3)10-14(4,5)9-8-11-6-7-12(18-11)19(15,16)17/h6-7H,8-10H2,1-5H3,(H,15,16,17)
InChIKeyBLOSOFLNYRUPPJ-UHFFFAOYSA-N
XLogP3.92
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3,5,5-tetramethylhexyl)furan-2-sulfonic acid?
The IUPAC name of 5-(3,3,5,5-tetramethylhexyl)furan-2-sulfonic acid (CID 155158089) is 5-(3,3,5,5-tetramethylhexyl)furan-2-sulfonic acid.
What is the SMILES notation for 5-(3,3,5,5-tetramethylhexyl)furan-2-sulfonic acid?
The canonical SMILES for 5-(3,3,5,5-tetramethylhexyl)furan-2-sulfonic acid is CC(C)(C)CC(C)(C)CCc1ccc(S(=O)(=O)O)o1.
What is the InChIKey of 5-(3,3,5,5-tetramethylhexyl)furan-2-sulfonic acid?
The InChIKey is BLOSOFLNYRUPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4S/c1-13(2,3)10-14(4,5)9-8-11-6-7-12(18-11)19(15,16)17/h6-7H,8-10H2,1-5H3,(H,15,16,17).
What are the key properties of 5-(3,3,5,5-tetramethylhexyl)furan-2-sulfonic acid?
5-(3,3,5,5-tetramethylhexyl)furan-2-sulfonic acid has a molecular weight of 288.41 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3,5,5-tetramethylhexyl)furan-2-sulfonic acid is sourced from PubChem (CID 155158089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).