4-butylsulfonylbutan-1-ol

C8H18O3S — CID 12943305

IUPAC4-butylsulfonylbutan-1-ol
SMILESCCCCS(=O)(=O)CCCCO
InChIInChI=1S/C8H18O3S/c1-2-3-7-12(10,11)8-5-4-6-9/h9H,2-8H2,1H3
InChIKeyDNTMZMDIEAAGKT-UHFFFAOYSA-N
MW194.30 g/mol
LogP0.97
Rot. Bonds7

About 4-butylsulfonylbutan-1-ol

4-butylsulfonylbutan-1-ol (PubChem CID 12943305) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is 4-butylsulfonylbutan-1-ol.

Molecular Properties

Compound Name4-butylsulfonylbutan-1-ol
PubChem CID12943305
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Name4-butylsulfonylbutan-1-ol
SMILESCCCCS(=O)(=O)CCCCO
InChIInChI=1S/C8H18O3S/c1-2-3-7-12(10,11)8-5-4-6-9/h9H,2-8H2,1H3
InChIKeyDNTMZMDIEAAGKT-UHFFFAOYSA-N
XLogP0.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hydroxybutylsulfonyl)butan-1-ol
CID 14454817
5-ethylsulfonylpentan-1-ol
CID 62353355
7-(7-hydroxyheptylsulfonyl)heptan-1-ol
CID 151404373
calcium;1-butylsulfonylbutane;dichloride
CID 174621632
1-octylsulfonylnonane
CID 19089492
octylsulfonylmethanol
CID 71381698
2-(2-butylsulfonylethylsulfanyl)ethanol
CID 45490127
pentan-1-ol;sulfuric acid
CID 87844098
bis(butane-1-sulfonic acid);propane-1,3-diol
CID 87128692
sulfuric acid;tetradecan-1-ol
CID 87699970
disodium;dodecan-1-ol;molecular oxygen;sulfate
CID 174277972
5-butylsulfonylpentan-1-amine
CID 64698649

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfonylbutan-1-ol?
The IUPAC name of 4-butylsulfonylbutan-1-ol (CID 12943305) is 4-butylsulfonylbutan-1-ol.
What is the SMILES notation for 4-butylsulfonylbutan-1-ol?
The canonical SMILES for 4-butylsulfonylbutan-1-ol is CCCCS(=O)(=O)CCCCO.
What is the InChIKey of 4-butylsulfonylbutan-1-ol?
The InChIKey is DNTMZMDIEAAGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S/c1-2-3-7-12(10,11)8-5-4-6-9/h9H,2-8H2,1H3.
What are the key properties of 4-butylsulfonylbutan-1-ol?
4-butylsulfonylbutan-1-ol has a molecular weight of 194.30 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfonylbutan-1-ol is sourced from PubChem (CID 12943305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).