decane-1-sulfonic acid

C20H44O6S2 — CID 157391186

IUPACdecane-1-sulfonic acid
SMILESCCCCCCCCCCS(=O)(=O)O.CCCCCCCCCCS(=O)(=O)O
InChIInChI=1S/2C10H22O3S/c2*1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2*2-10H2,1H3,(H,11,12,13)
InChIKeyBMADYNQLHHXDSO-UHFFFAOYSA-N
MW444.70 g/mol
LogP6.03
Rot. Bonds18

About decane-1-sulfonic acid

decane-1-sulfonic acid (PubChem CID 157391186) has the molecular formula C20H44O6S2 and a molecular weight of 444.70 g/mol. Its IUPAC name is decane-1-sulfonic acid.

Molecular Properties

Compound Namedecane-1-sulfonic acid
PubChem CID157391186
Molecular FormulaC20H44O6S2
Molecular Weight444.70 g/mol
Exact Mass444.26
IUPAC Namedecane-1-sulfonic acid
SMILESCCCCCCCCCCS(=O)(=O)O.CCCCCCCCCCS(=O)(=O)O
InChIInChI=1S/2C10H22O3S/c2*1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2*2-10H2,1H3,(H,11,12,13)
InChIKeyBMADYNQLHHXDSO-UHFFFAOYSA-N
XLogP6.03
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
azane;octadecane-1-sulfonic acid
CID 173437409
copper;dodecane-1-sulfonic acid
CID 87837218
CID 87263567
CID 87263567
magnesium;hydride;triacontane-1-sulfonic acid
CID 173018039
magnesium;dodecane-1-sulfonic acid;hydride
CID 173017577
potassium;hexane-1-sulfonic acid;hydride
CID 173172538
gold;pentane-1-sulfonic acid
CID 174800543
sodium;dodecane-1-sulfonic acid;hydride;hydrochloride
CID 175497473
methanamine;pentane-1-sulfonic acid
CID 87578509
magnesium;hydride;pentane-1-sulfonic acid
CID 174919972

Frequently Asked Questions

What is the IUPAC name of decane-1-sulfonic acid?
The IUPAC name of decane-1-sulfonic acid (CID 157391186) is decane-1-sulfonic acid.
What is the SMILES notation for decane-1-sulfonic acid?
The canonical SMILES for decane-1-sulfonic acid is CCCCCCCCCCS(=O)(=O)O.CCCCCCCCCCS(=O)(=O)O.
What is the InChIKey of decane-1-sulfonic acid?
The InChIKey is BMADYNQLHHXDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H22O3S/c2*1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2*2-10H2,1H3,(H,11,12,13).
What are the key properties of decane-1-sulfonic acid?
decane-1-sulfonic acid has a molecular weight of 444.70 g/mol, XLogP of 6.03, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decane-1-sulfonic acid is sourced from PubChem (CID 157391186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).