2-(8-sulfoperoxyoctyl)butanedioic acid

C12H22O9S — CID 151386876

IUPAC2-(8-sulfoperoxyoctyl)butanedioic acid
SMILESO=C(O)CC(CCCCCCCCOOS(=O)(=O)O)C(=O)O
InChIInChI=1S/C12H22O9S/c13-11(14)9-10(12(15)16)7-5-3-1-2-4-6-8-20-21-22(17,18)19/h10H,1-9H2,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyOTPFFPVTKKPBPR-UHFFFAOYSA-N
MW342.37 g/mol
LogP1.64
Rot. Bonds14

About 2-(8-sulfoperoxyoctyl)butanedioic acid

2-(8-sulfoperoxyoctyl)butanedioic acid (PubChem CID 151386876) has the molecular formula C12H22O9S and a molecular weight of 342.37 g/mol. Its IUPAC name is 2-(8-sulfoperoxyoctyl)butanedioic acid.

Molecular Properties

Compound Name2-(8-sulfoperoxyoctyl)butanedioic acid
PubChem CID151386876
Molecular FormulaC12H22O9S
Molecular Weight342.37 g/mol
Exact Mass342.10
IUPAC Name2-(8-sulfoperoxyoctyl)butanedioic acid
SMILESO=C(O)CC(CCCCCCCCOOS(=O)(=O)O)C(=O)O
InChIInChI=1S/C12H22O9S/c13-11(14)9-10(12(15)16)7-5-3-1-2-4-6-8-20-21-22(17,18)19/h10H,1-9H2,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyOTPFFPVTKKPBPR-UHFFFAOYSA-N
XLogP1.64
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
2-(12-sulfododecyl)butanedioic acid
CID 156703555
11-sulfoperoxyundecanoic acid
CID 87147269
heptane-1,2,7-tricarboxylic acid
CID 86256210
heptadecane-1,2,17-tricarboxylic acid
CID 174547232
(2S)-2-(4-ethenoxybutyl)butanedioic acid
CID 87754560
2-hexadecylbutanedioic acid;octadecane
CID 174480572
(2R)-2-dodecylbutanedioic acid
CID 98461760
CID 87764035
CID 87764035
2-(5-methylhexyl)butanedioic acid
CID 174966499
tetrasodium;tetrakis(4-(19,20-dicarboxyicosylamino)-1-hydroxy-1,4-dioxobutane-2-sulfonate)
CID 173010721
4-sulfanylbutane-1-sulfonic acid;2-(12-sulfanyldodecyl)butanedioic acid;2-sulfanylethanesulfonic acid;3-sulfanylpropane-1-sulfonic acid
CID 173435111

Frequently Asked Questions

What is the IUPAC name of 2-(8-sulfoperoxyoctyl)butanedioic acid?
The IUPAC name of 2-(8-sulfoperoxyoctyl)butanedioic acid (CID 151386876) is 2-(8-sulfoperoxyoctyl)butanedioic acid.
What is the SMILES notation for 2-(8-sulfoperoxyoctyl)butanedioic acid?
The canonical SMILES for 2-(8-sulfoperoxyoctyl)butanedioic acid is O=C(O)CC(CCCCCCCCOOS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-(8-sulfoperoxyoctyl)butanedioic acid?
The InChIKey is OTPFFPVTKKPBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O9S/c13-11(14)9-10(12(15)16)7-5-3-1-2-4-6-8-20-21-22(17,18)19/h10H,1-9H2,(H,13,14)(H,15,16)(H,17,18,19).
What are the key properties of 2-(8-sulfoperoxyoctyl)butanedioic acid?
2-(8-sulfoperoxyoctyl)butanedioic acid has a molecular weight of 342.37 g/mol, XLogP of 1.64, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-sulfoperoxyoctyl)butanedioic acid is sourced from PubChem (CID 151386876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).