butane-1-sulfonate;2-oxopropyl-di(propan-2-yl)sulfanium

C13H28O4S2 — CID 18547703

IUPACbutane-1-sulfonate;2-oxopropyl-di(propan-2-yl)sulfanium
SMILESCC(=O)C[S+](C(C)C)C(C)C.CCCCS(=O)(=O)[O-]
InChIInChI=1S/C9H19OS.C4H10O3S/c1-7(2)11(8(3)4)6-9(5)10;1-2-3-4-8(5,6)7/h7-8H,6H2,1-5H3;2-4H2,1H3,(H,5,6,7)/q+1;/p-1
InChIKeyHWDUVQASLCLEHV-UHFFFAOYSA-M
MW312.50 g/mol
LogP2.34
Rot. Bonds7

About butane-1-sulfonate;2-oxopropyl-di(propan-2-yl)sulfanium

butane-1-sulfonate;2-oxopropyl-di(propan-2-yl)sulfanium (PubChem CID 18547703) has the molecular formula C13H28O4S2 and a molecular weight of 312.50 g/mol. Its IUPAC name is butane-1-sulfonate;2-oxopropyl-di(propan-2-yl)sulfanium.

Molecular Properties

Compound Namebutane-1-sulfonate;2-oxopropyl-di(propan-2-yl)sulfanium
PubChem CID18547703
Molecular FormulaC13H28O4S2
Molecular Weight312.50 g/mol
Exact Mass312.14
IUPAC Namebutane-1-sulfonate;2-oxopropyl-di(propan-2-yl)sulfanium
SMILESCC(=O)C[S+](C(C)C)C(C)C.CCCCS(=O)(=O)[O-]
InChIInChI=1S/C9H19OS.C4H10O3S/c1-7(2)11(8(3)4)6-9(5)10;1-2-3-4-8(5,6)7/h7-8H,6H2,1-5H3;2-4H2,1H3,(H,5,6,7)/q+1;/p-1
InChIKeyHWDUVQASLCLEHV-UHFFFAOYSA-M
XLogP2.34
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

butane-1-sulfonate;(2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium
CID 18547577
lithium butane-1-sulfonate
CID 23684871
aluminum tris(butane-1-sulfonate)
CID 158588198
butane-1-sulfonate;hydrogen sulfate;bis(trimethylazanium)
CID 141427409
butane-1-sulfonate;tert-butyl-methyl-(2-oxoheptyl)sulfanium
CID 18547913
butane-1-sulfonate;diethyl(2-oxoheptyl)sulfanium
CID 18547838
silver pentadecane-1-sulfonate
CID 102573896
cesium hexane-1-sulfonate
CID 141317548
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
silver decane-1-sulfonate
CID 18615614
butane-1-sulfonate;trihexyl(tetradecyl)phosphanium
CID 122436788

Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonate;2-oxopropyl-di(propan-2-yl)sulfanium?
The IUPAC name of butane-1-sulfonate;2-oxopropyl-di(propan-2-yl)sulfanium (CID 18547703) is butane-1-sulfonate;2-oxopropyl-di(propan-2-yl)sulfanium.
What is the SMILES notation for butane-1-sulfonate;2-oxopropyl-di(propan-2-yl)sulfanium?
The canonical SMILES for butane-1-sulfonate;2-oxopropyl-di(propan-2-yl)sulfanium is CC(=O)C[S+](C(C)C)C(C)C.CCCCS(=O)(=O)[O-].
What is the InChIKey of butane-1-sulfonate;2-oxopropyl-di(propan-2-yl)sulfanium?
The InChIKey is HWDUVQASLCLEHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19OS.C4H10O3S/c1-7(2)11(8(3)4)6-9(5)10;1-2-3-4-8(5,6)7/h7-8H,6H2,1-5H3;2-4H2,1H3,(H,5,6,7)/q+1;/p-1.
What are the key properties of butane-1-sulfonate;2-oxopropyl-di(propan-2-yl)sulfanium?
butane-1-sulfonate;2-oxopropyl-di(propan-2-yl)sulfanium has a molecular weight of 312.50 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonate;2-oxopropyl-di(propan-2-yl)sulfanium is sourced from PubChem (CID 18547703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).