2-methylsulfonyloctane

C9H20O2S — CID 121274607

IUPAC2-methylsulfonyloctane
SMILESCCCCCCC(C)S(C)(=O)=O
InChIInChI=1S/C9H20O2S/c1-4-5-6-7-8-9(2)12(3,10)11/h9H,4-8H2,1-3H3
InChIKeyLNXKBFDZYLUKLR-UHFFFAOYSA-N
MW192.32 g/mol
LogP2.39
Rot. Bonds6

About 2-methylsulfonyloctane

2-methylsulfonyloctane (PubChem CID 121274607) has the molecular formula C9H20O2S and a molecular weight of 192.32 g/mol. Its IUPAC name is 2-methylsulfonyloctane.

Molecular Properties

Compound Name2-methylsulfonyloctane
PubChem CID121274607
Molecular FormulaC9H20O2S
Molecular Weight192.32 g/mol
Exact Mass192.12
IUPAC Name2-methylsulfonyloctane
SMILESCCCCCCC(C)S(C)(=O)=O
InChIInChI=1S/C9H20O2S/c1-4-5-6-7-8-9(2)12(3,10)11/h9H,4-8H2,1-3H3
InChIKeyLNXKBFDZYLUKLR-UHFFFAOYSA-N
XLogP2.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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

pentadecane-2-sulfonic acid
CID 22415353
dodecane-2-sulfonic acid
CID 18963549
hydroxy-oxo-sulfanylidene-tetradecan-2-yl-λ6-sulfane
CID 154274925
2-methylsulfonylpentadecan-3-ol
CID 115789539
4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate
CID 98566307
heptane;methylsulfonylmethane
CID 176706405
pentacosan-13-amine;sulfuric acid
CID 135341364
1-methylsulfonylnonan-3-amine
CID 115848427
1-methylsulfonyldodecan-3-amine
CID 115848423
sodium (Z)-octadec-9-ene-2-sulfonate
CID 175536487
2-methylsulfonylnonan-3-ylhydrazine
CID 105294018
1-methylsulfinyl-1-methylsulfonyltridecane
CID 134878680

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyloctane?
The IUPAC name of 2-methylsulfonyloctane (CID 121274607) is 2-methylsulfonyloctane.
What is the SMILES notation for 2-methylsulfonyloctane?
The canonical SMILES for 2-methylsulfonyloctane is CCCCCCC(C)S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonyloctane?
The InChIKey is LNXKBFDZYLUKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2S/c1-4-5-6-7-8-9(2)12(3,10)11/h9H,4-8H2,1-3H3.
What are the key properties of 2-methylsulfonyloctane?
2-methylsulfonyloctane has a molecular weight of 192.32 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyloctane is sourced from PubChem (CID 121274607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).