bis(tetradecylsulfonyl) butanedioate

C32H62O8S2 — CID 57157318

IUPACbis(tetradecylsulfonyl) butanedioate
SMILESCCCCCCCCCCCCCCS(=O)(=O)OC(=O)CCC(=O)OS(=O)(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C32H62O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-41(35,36)39-31(33)27-28-32(34)40-42(37,38)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
InChIKeyAFKJLIOBYASWIR-UHFFFAOYSA-N
MW638.97 g/mol
LogP8.91
Rot. Bonds31

About bis(tetradecylsulfonyl) butanedioate

bis(tetradecylsulfonyl) butanedioate (PubChem CID 57157318) has the molecular formula C32H62O8S2 and a molecular weight of 638.97 g/mol. Its IUPAC name is bis(tetradecylsulfonyl) butanedioate.

Molecular Properties

Compound Namebis(tetradecylsulfonyl) butanedioate
PubChem CID57157318
Molecular FormulaC32H62O8S2
Molecular Weight638.97 g/mol
Exact Mass638.39
IUPAC Namebis(tetradecylsulfonyl) butanedioate
SMILESCCCCCCCCCCCCCCS(=O)(=O)OC(=O)CCC(=O)OS(=O)(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C32H62O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-41(35,36)39-31(33)27-28-32(34)40-42(37,38)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
InChIKeyAFKJLIOBYASWIR-UHFFFAOYSA-N
XLogP8.91
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.97
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

sodium 4-oxo-4-tridecylsulfonyloxybutanoate
CID 174263731
2-hydroxyethylsulfonyl hexanoate
CID 23466399
sodium 2-octadecanoyloxysulfonylethanolate
CID 130403945
potassium;hydride;2-hydroxyethylsulfonyl decanoate
CID 173291216
sodium;dodecylsulfonyl acetate;hydride
CID 173360678
sodium 2-dodecanoyloxysulfonylethyl(methyl)azanide
CID 23678907
3-hydroxypropylsulfonyl (Z)-octadec-9-enoate
CID 175577720
hydroxymethyl heptane-1-sulfonate
CID 174685391
ethyl nonane-1-sulfonate
CID 152681372
ethyl dodecane-1-sulfonate
CID 91372072
ethyl decane-1-sulfonate
CID 22672297
heptylsulfonyl propaneperoxoate
CID 23358708

Frequently Asked Questions

What is the IUPAC name of bis(tetradecylsulfonyl) butanedioate?
The IUPAC name of bis(tetradecylsulfonyl) butanedioate (CID 57157318) is bis(tetradecylsulfonyl) butanedioate.
What is the SMILES notation for bis(tetradecylsulfonyl) butanedioate?
The canonical SMILES for bis(tetradecylsulfonyl) butanedioate is CCCCCCCCCCCCCCS(=O)(=O)OC(=O)CCC(=O)OS(=O)(=O)CCCCCCCCCCCCCC.
What is the InChIKey of bis(tetradecylsulfonyl) butanedioate?
The InChIKey is AFKJLIOBYASWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-41(35,36)39-31(33)27-28-32(34)40-42(37,38)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3.
What are the key properties of bis(tetradecylsulfonyl) butanedioate?
bis(tetradecylsulfonyl) butanedioate has a molecular weight of 638.97 g/mol, XLogP of 8.91, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tetradecylsulfonyl) butanedioate is sourced from PubChem (CID 57157318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).