2-octylsulfonylpropanoate

C11H21O4S- — CID 57360053

IUPAC2-octylsulfonylpropanoate
SMILESCCCCCCCCS(=O)(=O)C(C)C(=O)[O-]
InChIInChI=1S/C11H22O4S/c1-3-4-5-6-7-8-9-16(14,15)10(2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/p-1
InChIKeyJHKCYGGFYUKYEG-UHFFFAOYSA-M
MW249.35 g/mol
LogP0.90
Rot. Bonds9

About 2-octylsulfonylpropanoate

2-octylsulfonylpropanoate (PubChem CID 57360053) has the molecular formula C11H21O4S- and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-octylsulfonylpropanoate.

Molecular Properties

Compound Name2-octylsulfonylpropanoate
PubChem CID57360053
Molecular FormulaC11H21O4S-
Molecular Weight249.35 g/mol
Exact Mass249.12
IUPAC Name2-octylsulfonylpropanoate
SMILESCCCCCCCCS(=O)(=O)C(C)C(=O)[O-]
InChIInChI=1S/C11H22O4S/c1-3-4-5-6-7-8-9-16(14,15)10(2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/p-1
InChIKeyJHKCYGGFYUKYEG-UHFFFAOYSA-M
XLogP0.90
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 50.90
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-octadecylsulfonylpropanoic acid
CID 22623737
1-propan-2-ylsulfonylhexane
CID 59079246
2,3-bis(octylsulfonyl)butanedioic acid
CID 140975945
3-methyl-2-nonylsulfonylbutanoic acid
CID 82182851
bis(1-pentylsulfonylethyl) carbonate
CID 87577524
1-pentan-3-ylsulfonyldodecane
CID 90977253
1-butan-2-ylsulfonylpentane
CID 159645630
3-undecylsulfonyldecan-2-ol
CID 173314818
1-[bis(methylsulfonyl)methylsulfonyl]octadecane
CID 153470196
barium(2+);decane;2-propan-2-ylpropanedioate
CID 175226108
dilithium;2-decylpropanedioate
CID 139411609
disilver;2-nonylpropanedioate
CID 22008246

Frequently Asked Questions

What is the IUPAC name of 2-octylsulfonylpropanoate?
The IUPAC name of 2-octylsulfonylpropanoate (CID 57360053) is 2-octylsulfonylpropanoate.
What is the SMILES notation for 2-octylsulfonylpropanoate?
The canonical SMILES for 2-octylsulfonylpropanoate is CCCCCCCCS(=O)(=O)C(C)C(=O)[O-].
What is the InChIKey of 2-octylsulfonylpropanoate?
The InChIKey is JHKCYGGFYUKYEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22O4S/c1-3-4-5-6-7-8-9-16(14,15)10(2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/p-1.
What are the key properties of 2-octylsulfonylpropanoate?
2-octylsulfonylpropanoate has a molecular weight of 249.35 g/mol, XLogP of 0.90, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylsulfonylpropanoate is sourced from PubChem (CID 57360053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).