butane-1-sulfonic acid;dimethyl-di(propan-2-yl)azanium;fluoride

C12H30FNO3S — CID 174969617

IUPACbutane-1-sulfonic acid;dimethyl-di(propan-2-yl)azanium;fluoride
SMILESCC(C)[N+](C)(C)C(C)C.CCCCS(=O)(=O)O.[F-]
InChIInChI=1S/C8H20N.C4H10O3S.FH/c1-7(2)9(5,6)8(3)4;1-2-3-4-8(5,6)7;/h7-8H,1-6H3;2-4H2,1H3,(H,5,6,7);1H/q+1;;/p-1
InChIKeyMLKBOFXKJGBXHI-UHFFFAOYSA-M
MW287.44 g/mol
LogP-0.44
Rot. Bonds5

About butane-1-sulfonic acid;dimethyl-di(propan-2-yl)azanium;fluoride

butane-1-sulfonic acid;dimethyl-di(propan-2-yl)azanium;fluoride (PubChem CID 174969617) has the molecular formula C12H30FNO3S and a molecular weight of 287.44 g/mol. Its IUPAC name is butane-1-sulfonic acid;dimethyl-di(propan-2-yl)azanium;fluoride.

Molecular Properties

Compound Namebutane-1-sulfonic acid;dimethyl-di(propan-2-yl)azanium;fluoride
PubChem CID174969617
Molecular FormulaC12H30FNO3S
Molecular Weight287.44 g/mol
Exact Mass287.19
IUPAC Namebutane-1-sulfonic acid;dimethyl-di(propan-2-yl)azanium;fluoride
SMILESCC(C)[N+](C)(C)C(C)C.CCCCS(=O)(=O)O.[F-]
InChIInChI=1S/C8H20N.C4H10O3S.FH/c1-7(2)9(5,6)8(3)4;1-2-3-4-8(5,6)7;/h7-8H,1-6H3;2-4H2,1H3,(H,5,6,7);1H/q+1;;/p-1
InChIKeyMLKBOFXKJGBXHI-UHFFFAOYSA-M
XLogP-0.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonic acid;dimethyl-di(propan-2-yl)azanium;fluoride?
The IUPAC name of butane-1-sulfonic acid;dimethyl-di(propan-2-yl)azanium;fluoride (CID 174969617) is butane-1-sulfonic acid;dimethyl-di(propan-2-yl)azanium;fluoride.
What is the SMILES notation for butane-1-sulfonic acid;dimethyl-di(propan-2-yl)azanium;fluoride?
The canonical SMILES for butane-1-sulfonic acid;dimethyl-di(propan-2-yl)azanium;fluoride is CC(C)[N+](C)(C)C(C)C.CCCCS(=O)(=O)O.[F-].
What is the InChIKey of butane-1-sulfonic acid;dimethyl-di(propan-2-yl)azanium;fluoride?
The InChIKey is MLKBOFXKJGBXHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C4H10O3S.FH/c1-7(2)9(5,6)8(3)4;1-2-3-4-8(5,6)7;/h7-8H,1-6H3;2-4H2,1H3,(H,5,6,7);1H/q+1;;/p-1.
What are the key properties of butane-1-sulfonic acid;dimethyl-di(propan-2-yl)azanium;fluoride?
butane-1-sulfonic acid;dimethyl-di(propan-2-yl)azanium;fluoride has a molecular weight of 287.44 g/mol, XLogP of -0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonic acid;dimethyl-di(propan-2-yl)azanium;fluoride is sourced from PubChem (CID 174969617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).