acetic acid;butane-1-sulfonic acid

C6H14O5S — CID 87107908

IUPACacetic acid;butane-1-sulfonic acid
SMILESCC(=O)O.CCCCS(=O)(=O)O
InChIInChI=1S/C4H10O3S.C2H4O2/c1-2-3-4-8(5,6)7;1-2(3)4/h2-4H2,1H3,(H,5,6,7);1H3,(H,3,4)
InChIKeyWOOJRPBCEMEHLS-UHFFFAOYSA-N
MW198.24 g/mol
LogP0.77
Rot. Bonds3

About acetic acid;butane-1-sulfonic acid

acetic acid;butane-1-sulfonic acid (PubChem CID 87107908) has the molecular formula C6H14O5S and a molecular weight of 198.24 g/mol. Its IUPAC name is acetic acid;butane-1-sulfonic acid.

Molecular Properties

Compound Nameacetic acid;butane-1-sulfonic acid
PubChem CID87107908
Molecular FormulaC6H14O5S
Molecular Weight198.24 g/mol
Exact Mass198.06
IUPAC Nameacetic acid;butane-1-sulfonic acid
SMILESCC(=O)O.CCCCS(=O)(=O)O
InChIInChI=1S/C4H10O3S.C2H4O2/c1-2-3-4-8(5,6)7;1-2(3)4/h2-4H2,1H3,(H,5,6,7);1H3,(H,3,4)
InChIKeyWOOJRPBCEMEHLS-UHFFFAOYSA-N
XLogP0.77
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 acetic acid;butane-1-sulfonic acid?
The IUPAC name of acetic acid;butane-1-sulfonic acid (CID 87107908) is acetic acid;butane-1-sulfonic acid.
What is the SMILES notation for acetic acid;butane-1-sulfonic acid?
The canonical SMILES for acetic acid;butane-1-sulfonic acid is CC(=O)O.CCCCS(=O)(=O)O.
What is the InChIKey of acetic acid;butane-1-sulfonic acid?
The InChIKey is WOOJRPBCEMEHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3S.C2H4O2/c1-2-3-4-8(5,6)7;1-2(3)4/h2-4H2,1H3,(H,5,6,7);1H3,(H,3,4).
What are the key properties of acetic acid;butane-1-sulfonic acid?
acetic acid;butane-1-sulfonic acid has a molecular weight of 198.24 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butane-1-sulfonic acid is sourced from PubChem (CID 87107908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).