butyl propane-2-sulfonate

C7H16O3S — CID 19702394

IUPACbutyl propane-2-sulfonate
SMILESCCCCOS(=O)(=O)C(C)C
InChIInChI=1S/C7H16O3S/c1-4-5-6-10-11(8,9)7(2)3/h7H,4-6H2,1-3H3
InChIKeyFWRFNCJFABDSNF-UHFFFAOYSA-N
MW180.27 g/mol
LogP1.54
Rot. Bonds5

About butyl propane-2-sulfonate

butyl propane-2-sulfonate (PubChem CID 19702394) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is butyl propane-2-sulfonate.

Molecular Properties

Compound Namebutyl propane-2-sulfonate
PubChem CID19702394
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Namebutyl propane-2-sulfonate
SMILESCCCCOS(=O)(=O)C(C)C
InChIInChI=1S/C7H16O3S/c1-4-5-6-10-11(8,9)7(2)3/h7H,4-6H2,1-3H3
InChIKeyFWRFNCJFABDSNF-UHFFFAOYSA-N
XLogP1.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl propane-2-sulfonate?
The IUPAC name of butyl propane-2-sulfonate (CID 19702394) is butyl propane-2-sulfonate.
What is the SMILES notation for butyl propane-2-sulfonate?
The canonical SMILES for butyl propane-2-sulfonate is CCCCOS(=O)(=O)C(C)C.
What is the InChIKey of butyl propane-2-sulfonate?
The InChIKey is FWRFNCJFABDSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-4-5-6-10-11(8,9)7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of butyl propane-2-sulfonate?
butyl propane-2-sulfonate has a molecular weight of 180.27 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl propane-2-sulfonate is sourced from PubChem (CID 19702394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).