4-(cyclopentanecarbonyloxy)butane-1-sulfonate

C10H17O5S- — CID 59360369

IUPAC4-(cyclopentanecarbonyloxy)butane-1-sulfonate
SMILESO=C(OCCCCS(=O)(=O)[O-])C1CCCC1
InChIInChI=1S/C10H18O5S/c11-10(9-5-1-2-6-9)15-7-3-4-8-16(12,13)14/h9H,1-8H2,(H,12,13,14)/p-1
InChIKeyFLSGPJSLMLDLOX-UHFFFAOYSA-M
MW249.31 g/mol
LogP1.05
Rot. Bonds6

About 4-(cyclopentanecarbonyloxy)butane-1-sulfonate

4-(cyclopentanecarbonyloxy)butane-1-sulfonate (PubChem CID 59360369) has the molecular formula C10H17O5S- and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-(cyclopentanecarbonyloxy)butane-1-sulfonate.

Molecular Properties

Compound Name4-(cyclopentanecarbonyloxy)butane-1-sulfonate
PubChem CID59360369
Molecular FormulaC10H17O5S-
Molecular Weight249.31 g/mol
Exact Mass249.08
IUPAC Name4-(cyclopentanecarbonyloxy)butane-1-sulfonate
SMILESO=C(OCCCCS(=O)(=O)[O-])C1CCCC1
InChIInChI=1S/C10H18O5S/c11-10(9-5-1-2-6-9)15-7-3-4-8-16(12,13)14/h9H,1-8H2,(H,12,13,14)/p-1
InChIKeyFLSGPJSLMLDLOX-UHFFFAOYSA-M
XLogP1.05
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(cyclopentanecarbonyloxy)butane-1-sulfonate?
The IUPAC name of 4-(cyclopentanecarbonyloxy)butane-1-sulfonate (CID 59360369) is 4-(cyclopentanecarbonyloxy)butane-1-sulfonate.
What is the SMILES notation for 4-(cyclopentanecarbonyloxy)butane-1-sulfonate?
The canonical SMILES for 4-(cyclopentanecarbonyloxy)butane-1-sulfonate is O=C(OCCCCS(=O)(=O)[O-])C1CCCC1.
What is the InChIKey of 4-(cyclopentanecarbonyloxy)butane-1-sulfonate?
The InChIKey is FLSGPJSLMLDLOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18O5S/c11-10(9-5-1-2-6-9)15-7-3-4-8-16(12,13)14/h9H,1-8H2,(H,12,13,14)/p-1.
What are the key properties of 4-(cyclopentanecarbonyloxy)butane-1-sulfonate?
4-(cyclopentanecarbonyloxy)butane-1-sulfonate has a molecular weight of 249.31 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentanecarbonyloxy)butane-1-sulfonate is sourced from PubChem (CID 59360369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).