4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid

C12H20O5S — CID 59360444

IUPAC4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid
SMILESO=C(OCCCCS(=O)(=O)O)C1CC2CCC1C2
InChIInChI=1S/C12H20O5S/c13-12(11-8-9-3-4-10(11)7-9)17-5-1-2-6-18(14,15)16/h9-11H,1-8H2,(H,14,15,16)
InChIKeyUGKYWMJDXXBOEM-UHFFFAOYSA-N
MW276.35 g/mol
LogP1.63
Rot. Bonds6

About 4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid

4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid (PubChem CID 59360444) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is 4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid
PubChem CID59360444
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid
SMILESO=C(OCCCCS(=O)(=O)O)C1CC2CCC1C2
InChIInChI=1S/C12H20O5S/c13-12(11-8-9-3-4-10(11)7-9)17-5-1-2-6-18(14,15)16/h9-11H,1-8H2,(H,14,15,16)
InChIKeyUGKYWMJDXXBOEM-UHFFFAOYSA-N
XLogP1.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid?
The IUPAC name of 4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid (CID 59360444) is 4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid.
What is the SMILES notation for 4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid?
The canonical SMILES for 4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid is O=C(OCCCCS(=O)(=O)O)C1CC2CCC1C2.
What is the InChIKey of 4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid?
The InChIKey is UGKYWMJDXXBOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S/c13-12(11-8-9-3-4-10(11)7-9)17-5-1-2-6-18(14,15)16/h9-11H,1-8H2,(H,14,15,16).
What are the key properties of 4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid?
4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid has a molecular weight of 276.35 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid is sourced from PubChem (CID 59360444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).