octane;sulfoformic acid

C9H20O5S — CID 174542033

IUPACoctane;sulfoformic acid
SMILESCCCCCCCC.O=C(O)S(=O)(=O)O
InChIInChI=1S/C8H18.CH2O5S/c1-3-5-7-8-6-4-2;2-1(3)7(4,5)6/h3-8H2,1-2H3;(H,2,3)(H,4,5,6)
InChIKeyNWSCNWZEEMGUEW-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.92
Rot. Bonds5

About octane;sulfoformic acid

octane;sulfoformic acid (PubChem CID 174542033) has the molecular formula C9H20O5S and a molecular weight of 240.32 g/mol. Its IUPAC name is octane;sulfoformic acid.

Molecular Properties

Compound Nameoctane;sulfoformic acid
PubChem CID174542033
Molecular FormulaC9H20O5S
Molecular Weight240.32 g/mol
Exact Mass240.10
IUPAC Nameoctane;sulfoformic acid
SMILESCCCCCCCC.O=C(O)S(=O)(=O)O
InChIInChI=1S/C8H18.CH2O5S/c1-3-5-7-8-6-4-2;2-1(3)7(4,5)6/h3-8H2,1-2H3;(H,2,3)(H,4,5,6)
InChIKeyNWSCNWZEEMGUEW-UHFFFAOYSA-N
XLogP2.92
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of octane;sulfoformic acid?
The IUPAC name of octane;sulfoformic acid (CID 174542033) is octane;sulfoformic acid.
What is the SMILES notation for octane;sulfoformic acid?
The canonical SMILES for octane;sulfoformic acid is CCCCCCCC.O=C(O)S(=O)(=O)O.
What is the InChIKey of octane;sulfoformic acid?
The InChIKey is NWSCNWZEEMGUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.CH2O5S/c1-3-5-7-8-6-4-2;2-1(3)7(4,5)6/h3-8H2,1-2H3;(H,2,3)(H,4,5,6).
What are the key properties of octane;sulfoformic acid?
octane;sulfoformic acid has a molecular weight of 240.32 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octane;sulfoformic acid is sourced from PubChem (CID 174542033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).