4-octylsulfonylbutan-1-ol

C12H26O3S — CID 5302358

IUPAC4-octylsulfonylbutan-1-ol
SMILESCCCCCCCCS(=O)(=O)CCCCO
InChIInChI=1S/C12H26O3S/c1-2-3-4-5-6-8-11-16(14,15)12-9-7-10-13/h13H,2-12H2,1H3
InChIKeyWGIPWANNMKQIOK-UHFFFAOYSA-N
MW250.40 g/mol
LogP2.53
Rot. Bonds11

About 4-octylsulfonylbutan-1-ol

4-octylsulfonylbutan-1-ol (PubChem CID 5302358) has the molecular formula C12H26O3S and a molecular weight of 250.40 g/mol. Its IUPAC name is 4-octylsulfonylbutan-1-ol.

Molecular Properties

Compound Name4-octylsulfonylbutan-1-ol
PubChem CID5302358
Molecular FormulaC12H26O3S
Molecular Weight250.40 g/mol
Exact Mass250.16
IUPAC Name4-octylsulfonylbutan-1-ol
SMILESCCCCCCCCS(=O)(=O)CCCCO
InChIInChI=1S/C12H26O3S/c1-2-3-4-5-6-8-11-16(14,15)12-9-7-10-13/h13H,2-12H2,1H3
InChIKeyWGIPWANNMKQIOK-UHFFFAOYSA-N
XLogP2.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.40
LogP ≤ 52.53
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

CID 151456
CID 151456
CID 88528
CID 88528
CID 81738
CID 81738
CID 303516
CID 303516
CID 4358267
CID 4358267
CID 5302359
CID 5302359
CID 3053239
CID 3053239
CID 3341631
CID 3341631
CID 92471073
CID 92471073
CID 292509
CID 292509
CID 9543425
CID 9543425
CID 5302357
CID 5302357

Frequently Asked Questions

What is the IUPAC name of 4-octylsulfonylbutan-1-ol?
The IUPAC name of 4-octylsulfonylbutan-1-ol (CID 5302358) is 4-octylsulfonylbutan-1-ol.
What is the SMILES notation for 4-octylsulfonylbutan-1-ol?
The canonical SMILES for 4-octylsulfonylbutan-1-ol is CCCCCCCCS(=O)(=O)CCCCO.
What is the InChIKey of 4-octylsulfonylbutan-1-ol?
The InChIKey is WGIPWANNMKQIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3S/c1-2-3-4-5-6-8-11-16(14,15)12-9-7-10-13/h13H,2-12H2,1H3.
What are the key properties of 4-octylsulfonylbutan-1-ol?
4-octylsulfonylbutan-1-ol has a molecular weight of 250.40 g/mol, XLogP of 2.53, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octylsulfonylbutan-1-ol is sourced from PubChem (CID 5302358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).