octyl 2-methylsulfonylacetate

C11H22O4S — CID 88582937

IUPACoctyl 2-methylsulfonylacetate
SMILESCCCCCCCCOC(=O)CS(C)(=O)=O
InChIInChI=1S/C11H22O4S/c1-3-4-5-6-7-8-9-15-11(12)10-16(2,13)14/h3-10H2,1-2H3
InChIKeyBKNIMFPHFXFCKR-UHFFFAOYSA-N
MW250.36 g/mol
LogP1.93
Rot. Bonds9

About octyl 2-methylsulfonylacetate

octyl 2-methylsulfonylacetate (PubChem CID 88582937) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is octyl 2-methylsulfonylacetate.

Molecular Properties

Compound Nameoctyl 2-methylsulfonylacetate
PubChem CID88582937
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Nameoctyl 2-methylsulfonylacetate
SMILESCCCCCCCCOC(=O)CS(C)(=O)=O
InChIInChI=1S/C11H22O4S/c1-3-4-5-6-7-8-9-15-11(12)10-16(2,13)14/h3-10H2,1-2H3
InChIKeyBKNIMFPHFXFCKR-UHFFFAOYSA-N
XLogP1.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 51.93
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

2-hexacosoxy-2-oxoethanesulfonic acid
CID 86750635
CID 88820097
CID 88820097
2-dodecoxy-2-oxoethanesulfonate
CID 58133401
sodium;dodecyl 2-aminoacetate;hydride;sulfuric acid
CID 175285202
octyl 2-sulfooxyacetate
CID 18955141
dodecyl 2-sulfooxyacetate
CID 18955024
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
4-O-sulfo 1-O-tridecyl butanedioate
CID 87626037
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
octadecyl 3-sulfooxypropanoate
CID 18955072

Frequently Asked Questions

What is the IUPAC name of octyl 2-methylsulfonylacetate?
The IUPAC name of octyl 2-methylsulfonylacetate (CID 88582937) is octyl 2-methylsulfonylacetate.
What is the SMILES notation for octyl 2-methylsulfonylacetate?
The canonical SMILES for octyl 2-methylsulfonylacetate is CCCCCCCCOC(=O)CS(C)(=O)=O.
What is the InChIKey of octyl 2-methylsulfonylacetate?
The InChIKey is BKNIMFPHFXFCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4S/c1-3-4-5-6-7-8-9-15-11(12)10-16(2,13)14/h3-10H2,1-2H3.
What are the key properties of octyl 2-methylsulfonylacetate?
octyl 2-methylsulfonylacetate has a molecular weight of 250.36 g/mol, XLogP of 1.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-methylsulfonylacetate is sourced from PubChem (CID 88582937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).