octylsulfonylmethanol

C9H20O3S — CID 71381698

IUPACoctylsulfonylmethanol
SMILESCCCCCCCCS(=O)(=O)CO
InChIInChI=1S/C9H20O3S/c1-2-3-4-5-6-7-8-13(11,12)9-10/h10H,2-9H2,1H3
InChIKeyBMOJSFLDEOZWKM-UHFFFAOYSA-N
MW208.32 g/mol
LogP1.71
Rot. Bonds8

About octylsulfonylmethanol

octylsulfonylmethanol (PubChem CID 71381698) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is octylsulfonylmethanol.

Molecular Properties

Compound Nameoctylsulfonylmethanol
PubChem CID71381698
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Nameoctylsulfonylmethanol
SMILESCCCCCCCCS(=O)(=O)CO
InChIInChI=1S/C9H20O3S/c1-2-3-4-5-6-7-8-13(11,12)9-10/h10H,2-9H2,1H3
InChIKeyBMOJSFLDEOZWKM-UHFFFAOYSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 51.71
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

1-octylsulfonylnonane
CID 19089492
1-ethylsulfonylheptane
CID 19089519
1-(nonylsulfonylmethylsulfonyl)nonane
CID 139912693
1-(octylsulfonylmethylsulfonyl)octane
CID 3455822
1-(fluoromethylsulfonyl)octane
CID 177406773
1-(chloromethylsulfonyl)octane
CID 4612846
4-butylsulfonylbutan-1-ol
CID 12943305
1,6-bis(ethylsulfonyl)hexane
CID 54565943
1,8-bis(ethylsulfonyl)octane
CID 19033553
1,5-bis(ethylsulfonyl)pentane
CID 5250018
5-ethylsulfonylpentan-1-ol
CID 62353355
decane-1-sulfonic acid
CID 157391186

Frequently Asked Questions

What is the IUPAC name of octylsulfonylmethanol?
The IUPAC name of octylsulfonylmethanol (CID 71381698) is octylsulfonylmethanol.
What is the SMILES notation for octylsulfonylmethanol?
The canonical SMILES for octylsulfonylmethanol is CCCCCCCCS(=O)(=O)CO.
What is the InChIKey of octylsulfonylmethanol?
The InChIKey is BMOJSFLDEOZWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-2-3-4-5-6-7-8-13(11,12)9-10/h10H,2-9H2,1H3.
What are the key properties of octylsulfonylmethanol?
octylsulfonylmethanol has a molecular weight of 208.32 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octylsulfonylmethanol is sourced from PubChem (CID 71381698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).