butane-1-sulfonic acid;sulfane

C4H12O3S2 — CID 174687882

IUPACbutane-1-sulfonic acid;sulfane
SMILESCCCCS(=O)(=O)O.S
InChIInChI=1S/C4H10O3S.H2S/c1-2-3-4-8(5,6)7;/h2-4H2,1H3,(H,5,6,7);1H2
InChIKeyJIAXMLDEBPGPRR-UHFFFAOYSA-N
MW172.27 g/mol
LogP0.79
Rot. Bonds3

About butane-1-sulfonic acid;sulfane

butane-1-sulfonic acid;sulfane (PubChem CID 174687882) has the molecular formula C4H12O3S2 and a molecular weight of 172.27 g/mol. Its IUPAC name is butane-1-sulfonic acid;sulfane.

Molecular Properties

Compound Namebutane-1-sulfonic acid;sulfane
PubChem CID174687882
Molecular FormulaC4H12O3S2
Molecular Weight172.27 g/mol
Exact Mass172.02
IUPAC Namebutane-1-sulfonic acid;sulfane
SMILESCCCCS(=O)(=O)O.S
InChIInChI=1S/C4H10O3S.H2S/c1-2-3-4-8(5,6)7;/h2-4H2,1H3,(H,5,6,7);1H2
InChIKeyJIAXMLDEBPGPRR-UHFFFAOYSA-N
XLogP0.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 50.79
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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Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonic acid;sulfane?
The IUPAC name of butane-1-sulfonic acid;sulfane (CID 174687882) is butane-1-sulfonic acid;sulfane.
What is the SMILES notation for butane-1-sulfonic acid;sulfane?
The canonical SMILES for butane-1-sulfonic acid;sulfane is CCCCS(=O)(=O)O.S.
What is the InChIKey of butane-1-sulfonic acid;sulfane?
The InChIKey is JIAXMLDEBPGPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3S.H2S/c1-2-3-4-8(5,6)7;/h2-4H2,1H3,(H,5,6,7);1H2.
What are the key properties of butane-1-sulfonic acid;sulfane?
butane-1-sulfonic acid;sulfane has a molecular weight of 172.27 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonic acid;sulfane is sourced from PubChem (CID 174687882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).