1-methylsulfonyloctane

C9H20O2S — CID 4601925

IUPAC1-methylsulfonyloctane
SMILESCCCCCCCCS(C)(=O)=O
InChIInChI=1S/C9H20O2S/c1-3-4-5-6-7-8-9-12(2,10)11/h3-9H2,1-2H3
InChIKeyKCFYSLQCXGEOHC-UHFFFAOYSA-N
MW192.32 g/mol
LogP2.39
Rot. Bonds7

About 1-methylsulfonyloctane

1-methylsulfonyloctane (PubChem CID 4601925) has the molecular formula C9H20O2S and a molecular weight of 192.32 g/mol. Its IUPAC name is 1-methylsulfonyloctane.

Molecular Properties

Compound Name1-methylsulfonyloctane
PubChem CID4601925
Molecular FormulaC9H20O2S
Molecular Weight192.32 g/mol
Exact Mass192.12
IUPAC Name1-methylsulfonyloctane
SMILESCCCCCCCCS(C)(=O)=O
InChIInChI=1S/C9H20O2S/c1-3-4-5-6-7-8-9-12(2,10)11/h3-9H2,1-2H3
InChIKeyKCFYSLQCXGEOHC-UHFFFAOYSA-N
XLogP2.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Sodium laurylsulfonate
CID 23665726
1-decanesulfonic acid, sodium salt
CID 2724181
Sodium caprylyl sulfonate
CID 23669624
1-Octanesulfonyl chloride
CID 82261
Dodecylsulfonyl chloride
CID 66280
Sodium myristylsulfonate
CID 23693105
Sodium C14-16 Olefin Sulfonate
CID 23675778
1-(Methylsulphinyl)dodecane
CID 18319
Alvison 8
CID 94394
Decyl methyl sulfoxide
CID 65111
Sodium pentadecane-1-sulphonate
CID 23670835
Sulfoxide, methyl tetradecyl
CID 537377

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyloctane?
The IUPAC name of 1-methylsulfonyloctane (CID 4601925) is 1-methylsulfonyloctane.
What is the SMILES notation for 1-methylsulfonyloctane?
The canonical SMILES for 1-methylsulfonyloctane is CCCCCCCCS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonyloctane?
The InChIKey is KCFYSLQCXGEOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2S/c1-3-4-5-6-7-8-9-12(2,10)11/h3-9H2,1-2H3.
What are the key properties of 1-methylsulfonyloctane?
1-methylsulfonyloctane has a molecular weight of 192.32 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyloctane is sourced from PubChem (CID 4601925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).