2-decylsulfonylperoxybutanedioic acid

C14H26O8S — CID 18956649

IUPAC2-decylsulfonylperoxybutanedioic acid
SMILESCCCCCCCCCCS(=O)(=O)OOC(CC(=O)O)C(=O)O
InChIInChI=1S/C14H26O8S/c1-2-3-4-5-6-7-8-9-10-23(19,20)22-21-12(14(17)18)11-13(15)16/h12H,2-11H2,1H3,(H,15,16)(H,17,18)
InChIKeyLDFFVFWKXRRFOP-UHFFFAOYSA-N
MW354.42 g/mol
LogP2.33
Rot. Bonds15

About 2-decylsulfonylperoxybutanedioic acid

2-decylsulfonylperoxybutanedioic acid (PubChem CID 18956649) has the molecular formula C14H26O8S and a molecular weight of 354.42 g/mol. Its IUPAC name is 2-decylsulfonylperoxybutanedioic acid.

Molecular Properties

Compound Name2-decylsulfonylperoxybutanedioic acid
PubChem CID18956649
Molecular FormulaC14H26O8S
Molecular Weight354.42 g/mol
Exact Mass354.13
IUPAC Name2-decylsulfonylperoxybutanedioic acid
SMILESCCCCCCCCCCS(=O)(=O)OOC(CC(=O)O)C(=O)O
InChIInChI=1S/C14H26O8S/c1-2-3-4-5-6-7-8-9-10-23(19,20)22-21-12(14(17)18)11-13(15)16/h12H,2-11H2,1H3,(H,15,16)(H,17,18)
InChIKeyLDFFVFWKXRRFOP-UHFFFAOYSA-N
XLogP2.33
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-nonadecoxybutanedioic acid
CID 122611322
heptylsulfonyl propaneperoxoate
CID 23358708
2-(carboxymethoxy)butanedioic acid;tris(dodecan-1-amine)
CID 172726861
dihydroxymethyl heptane-1-sulfonate
CID 175282358
2,3-bis(octylsulfonyl)butanedioic acid
CID 140975945
4-oxo-3-sulfooxy-4-tetradecoxybutanoic acid
CID 18955058
bis(tetradecylsulfonyl) butanedioate
CID 57157318
3,3-dihexadecoxypropanoic acid
CID 88656990
2-octadecylsulfonylpropanoic acid
CID 22623737
hydroxymethyl heptane-1-sulfonate
CID 174685391
sodium;dodecylsulfonyl acetate;hydride
CID 173360678
lithium octane-1-sulfonoperoxoate
CID 158949826

Frequently Asked Questions

What is the IUPAC name of 2-decylsulfonylperoxybutanedioic acid?
The IUPAC name of 2-decylsulfonylperoxybutanedioic acid (CID 18956649) is 2-decylsulfonylperoxybutanedioic acid.
What is the SMILES notation for 2-decylsulfonylperoxybutanedioic acid?
The canonical SMILES for 2-decylsulfonylperoxybutanedioic acid is CCCCCCCCCCS(=O)(=O)OOC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-decylsulfonylperoxybutanedioic acid?
The InChIKey is LDFFVFWKXRRFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O8S/c1-2-3-4-5-6-7-8-9-10-23(19,20)22-21-12(14(17)18)11-13(15)16/h12H,2-11H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-decylsulfonylperoxybutanedioic acid?
2-decylsulfonylperoxybutanedioic acid has a molecular weight of 354.42 g/mol, XLogP of 2.33, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decylsulfonylperoxybutanedioic acid is sourced from PubChem (CID 18956649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).