1-(octylsulfonylmethylsulfonyl)octane

C17H36O4S2 — CID 3455822

IUPAC1-(octylsulfonylmethylsulfonyl)octane
SMILESCCCCCCCCS(=O)(=O)CS(=O)(=O)CCCCCCCC
InChIInChI=1S/C17H36O4S2/c1-3-5-7-9-11-13-15-22(18,19)17-23(20,21)16-14-12-10-8-6-4-2/h3-17H2,1-2H3
InChIKeyCOLPWZDQRVWYKM-UHFFFAOYSA-N
MW368.61 g/mol
LogP4.49
Rot. Bonds16

About 1-(octylsulfonylmethylsulfonyl)octane

1-(octylsulfonylmethylsulfonyl)octane (PubChem CID 3455822) has the molecular formula C17H36O4S2 and a molecular weight of 368.61 g/mol. Its IUPAC name is 1-(octylsulfonylmethylsulfonyl)octane.

Molecular Properties

Compound Name1-(octylsulfonylmethylsulfonyl)octane
PubChem CID3455822
Molecular FormulaC17H36O4S2
Molecular Weight368.61 g/mol
Exact Mass368.21
IUPAC Name1-(octylsulfonylmethylsulfonyl)octane
SMILESCCCCCCCCS(=O)(=O)CS(=O)(=O)CCCCCCCC
InChIInChI=1S/C17H36O4S2/c1-3-5-7-9-11-13-15-22(18,19)17-23(20,21)16-14-12-10-8-6-4-2/h3-17H2,1-2H3
InChIKeyCOLPWZDQRVWYKM-UHFFFAOYSA-N
XLogP4.49
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.61
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(nonylsulfonylmethylsulfonyl)nonane
CID 139912693
1-ethylsulfonylheptane
CID 19089519
1-octylsulfonylnonane
CID 19089492
octylsulfonylmethanol
CID 71381698
1-(fluoromethylsulfonyl)octane
CID 177406773
1-(chloromethylsulfonyl)octane
CID 4612846
1,6-bis(ethylsulfonyl)hexane
CID 54565943
1,8-bis(ethylsulfonyl)octane
CID 19033553
1,5-bis(ethylsulfonyl)pentane
CID 5250018
1-(4-bromobutylsulfonyl)octane
CID 12518319
1-(chloromethylsulfonyl)pentane
CID 87296417
1-methylsulfonylnonane
CID 19089493

Frequently Asked Questions

What is the IUPAC name of 1-(octylsulfonylmethylsulfonyl)octane?
The IUPAC name of 1-(octylsulfonylmethylsulfonyl)octane (CID 3455822) is 1-(octylsulfonylmethylsulfonyl)octane.
What is the SMILES notation for 1-(octylsulfonylmethylsulfonyl)octane?
The canonical SMILES for 1-(octylsulfonylmethylsulfonyl)octane is CCCCCCCCS(=O)(=O)CS(=O)(=O)CCCCCCCC.
What is the InChIKey of 1-(octylsulfonylmethylsulfonyl)octane?
The InChIKey is COLPWZDQRVWYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O4S2/c1-3-5-7-9-11-13-15-22(18,19)17-23(20,21)16-14-12-10-8-6-4-2/h3-17H2,1-2H3.
What are the key properties of 1-(octylsulfonylmethylsulfonyl)octane?
1-(octylsulfonylmethylsulfonyl)octane has a molecular weight of 368.61 g/mol, XLogP of 4.49, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(octylsulfonylmethylsulfonyl)octane is sourced from PubChem (CID 3455822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).