5-heptylfuran-2-sulfonic acid

C11H18O4S — CID 129105151

IUPAC5-heptylfuran-2-sulfonic acid
SMILESCCCCCCCc1ccc(S(=O)(=O)O)o1
InChIInChI=1S/C11H18O4S/c1-2-3-4-5-6-7-10-8-9-11(15-10)16(12,13)14/h8-9H,2-7H2,1H3,(H,12,13,14)
InChIKeyOLFZUXFQVAONDW-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.04
Rot. Bonds7

About 5-heptylfuran-2-sulfonic acid

5-heptylfuran-2-sulfonic acid (PubChem CID 129105151) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 5-heptylfuran-2-sulfonic acid.

Molecular Properties

Compound Name5-heptylfuran-2-sulfonic acid
PubChem CID129105151
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name5-heptylfuran-2-sulfonic acid
SMILESCCCCCCCc1ccc(S(=O)(=O)O)o1
InChIInChI=1S/C11H18O4S/c1-2-3-4-5-6-7-10-8-9-11(15-10)16(12,13)14/h8-9H,2-7H2,1H3,(H,12,13,14)
InChIKeyOLFZUXFQVAONDW-UHFFFAOYSA-N
XLogP3.04
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-tetradecylfuran-2-yl)methanesulfonic acid
CID 155313093
ethane;5-ethylfuran-2-sulfonic acid
CID 159027282
acetic acid;8-(5-hexylfuran-2-yl)octan-1-ol
CID 71319263
5-hexadecanoylfuran-2-sulfonic acid
CID 155143261
2-(5-hexylfuran-2-yl)acetic acid
CID 10954815
5-hexylfuran-2-carboxylic acid
CID 86015959
5-pentadecylfuran-2-carboxylic acid
CID 177129672
N-hexyl-1-(5-sulfofuran-2-yl)methanimine oxide
CID 85044882
bis(5-octadecylfuran-2-yl)iodanium
CID 139729189
5-(3,3,5,5-tetramethylhexyl)furan-2-sulfonic acid
CID 155158089
2-hexyl-5-propan-2-ylfuran
CID 11615340
6-undecylpyran-2-one
CID 14827366

Frequently Asked Questions

What is the IUPAC name of 5-heptylfuran-2-sulfonic acid?
The IUPAC name of 5-heptylfuran-2-sulfonic acid (CID 129105151) is 5-heptylfuran-2-sulfonic acid.
What is the SMILES notation for 5-heptylfuran-2-sulfonic acid?
The canonical SMILES for 5-heptylfuran-2-sulfonic acid is CCCCCCCc1ccc(S(=O)(=O)O)o1.
What is the InChIKey of 5-heptylfuran-2-sulfonic acid?
The InChIKey is OLFZUXFQVAONDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-2-3-4-5-6-7-10-8-9-11(15-10)16(12,13)14/h8-9H,2-7H2,1H3,(H,12,13,14).
What are the key properties of 5-heptylfuran-2-sulfonic acid?
5-heptylfuran-2-sulfonic acid has a molecular weight of 246.33 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptylfuran-2-sulfonic acid is sourced from PubChem (CID 129105151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).