butane;ethanesulfonic acid;propane

C9H24O3S — CID 174496199

IUPACbutane;ethanesulfonic acid;propane
SMILESCCC.CCCC.CCS(=O)(=O)O
InChIInChI=1S/C4H10.C3H8.C2H6O3S/c1-3-4-2;1-3-2;1-2-6(3,4)5/h3-4H2,1-2H3;3H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyFQNIQROVFACBKZ-UHFFFAOYSA-N
MW212.35 g/mol
LogP3.12
Rot. Bonds2

About butane;ethanesulfonic acid;propane

butane;ethanesulfonic acid;propane (PubChem CID 174496199) has the molecular formula C9H24O3S and a molecular weight of 212.35 g/mol. Its IUPAC name is butane;ethanesulfonic acid;propane.

Molecular Properties

Compound Namebutane;ethanesulfonic acid;propane
PubChem CID174496199
Molecular FormulaC9H24O3S
Molecular Weight212.35 g/mol
Exact Mass212.14
IUPAC Namebutane;ethanesulfonic acid;propane
SMILESCCC.CCCC.CCS(=O)(=O)O
InChIInChI=1S/C4H10.C3H8.C2H6O3S/c1-3-4-2;1-3-2;1-2-6(3,4)5/h3-4H2,1-2H3;3H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyFQNIQROVFACBKZ-UHFFFAOYSA-N
XLogP3.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethanesulfonic acid;zinc
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ethanesulfonic acid;pentane
CID 174496196
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CID 172802604
butane;sulfuric acid;zinc
CID 175431012
ethanesulfonic acid;ethanethiol
CID 22731724
hydrazine;propane-1-sulfonic acid
CID 159325511
butane;sulfur dioxide;sulfuric acid
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ethanesulfonic acid;formic acid
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ethanesulfonic acid;urea
CID 159375044
CID 121393600
CID 121393600

Frequently Asked Questions

What is the IUPAC name of butane;ethanesulfonic acid;propane?
The IUPAC name of butane;ethanesulfonic acid;propane (CID 174496199) is butane;ethanesulfonic acid;propane.
What is the SMILES notation for butane;ethanesulfonic acid;propane?
The canonical SMILES for butane;ethanesulfonic acid;propane is CCC.CCCC.CCS(=O)(=O)O.
What is the InChIKey of butane;ethanesulfonic acid;propane?
The InChIKey is FQNIQROVFACBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.C3H8.C2H6O3S/c1-3-4-2;1-3-2;1-2-6(3,4)5/h3-4H2,1-2H3;3H2,1-2H3;2H2,1H3,(H,3,4,5).
What are the key properties of butane;ethanesulfonic acid;propane?
butane;ethanesulfonic acid;propane has a molecular weight of 212.35 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethanesulfonic acid;propane is sourced from PubChem (CID 174496199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).