butane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)propan-2-one

C11H22O5S2 — CID 18548099

IUPACbutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)propan-2-one
SMILESCC(=O)C[S+]1CCOCC1.CCCCS(=O)(=O)[O-]
InChIInChI=1S/C7H13O2S.C4H10O3S/c1-7(8)6-10-4-2-9-3-5-10;1-2-3-4-8(5,6)7/h2-6H2,1H3;2-4H2,1H3,(H,5,6,7)/q+1;/p-1
InChIKeyNWFXLBZXMOFNDE-UHFFFAOYSA-M
MW298.43 g/mol
LogP0.56
Rot. Bonds5

About butane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)propan-2-one

butane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)propan-2-one (PubChem CID 18548099) has the molecular formula C11H22O5S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is butane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)propan-2-one.

Molecular Properties

Compound Namebutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)propan-2-one
PubChem CID18548099
Molecular FormulaC11H22O5S2
Molecular Weight298.43 g/mol
Exact Mass298.09
IUPAC Namebutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)propan-2-one
SMILESCC(=O)C[S+]1CCOCC1.CCCCS(=O)(=O)[O-]
InChIInChI=1S/C7H13O2S.C4H10O3S/c1-7(8)6-10-4-2-9-3-5-10;1-2-3-4-8(5,6)7/h2-6H2,1H3;2-4H2,1H3,(H,5,6,7)/q+1;/p-1
InChIKeyNWFXLBZXMOFNDE-UHFFFAOYSA-M
XLogP0.56
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)propan-2-one?
The IUPAC name of butane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)propan-2-one (CID 18548099) is butane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)propan-2-one.
What is the SMILES notation for butane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)propan-2-one?
The canonical SMILES for butane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)propan-2-one is CC(=O)C[S+]1CCOCC1.CCCCS(=O)(=O)[O-].
What is the InChIKey of butane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)propan-2-one?
The InChIKey is NWFXLBZXMOFNDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13O2S.C4H10O3S/c1-7(8)6-10-4-2-9-3-5-10;1-2-3-4-8(5,6)7/h2-6H2,1H3;2-4H2,1H3,(H,5,6,7)/q+1;/p-1.
What are the key properties of butane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)propan-2-one?
butane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)propan-2-one has a molecular weight of 298.43 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)propan-2-one is sourced from PubChem (CID 18548099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).