4-butylsulfonyloxybut-2-enyl butane-1-sulfonate

C12H24O6S2 — CID 134583948

IUPAC4-butylsulfonyloxybut-2-enyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OCC=CCOS(=O)(=O)CCCC
InChIInChI=1S/C12H24O6S2/c1-3-5-11-19(13,14)17-9-7-8-10-18-20(15,16)12-6-4-2/h7-8H,3-6,9-12H2,1-2H3
InChIKeyZBLJUGPEBRCKHL-UHFFFAOYSA-N
MW328.45 g/mol
LogP1.84
Rot. Bonds12

About 4-butylsulfonyloxybut-2-enyl butane-1-sulfonate

4-butylsulfonyloxybut-2-enyl butane-1-sulfonate (PubChem CID 134583948) has the molecular formula C12H24O6S2 and a molecular weight of 328.45 g/mol. Its IUPAC name is 4-butylsulfonyloxybut-2-enyl butane-1-sulfonate.

Molecular Properties

Compound Name4-butylsulfonyloxybut-2-enyl butane-1-sulfonate
PubChem CID134583948
Molecular FormulaC12H24O6S2
Molecular Weight328.45 g/mol
Exact Mass328.10
IUPAC Name4-butylsulfonyloxybut-2-enyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OCC=CCOS(=O)(=O)CCCC
InChIInChI=1S/C12H24O6S2/c1-3-5-11-19(13,14)17-9-7-8-10-18-20(15,16)12-6-4-2/h7-8H,3-6,9-12H2,1-2H3
InChIKeyZBLJUGPEBRCKHL-UHFFFAOYSA-N
XLogP1.84
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl butane-1-sulfonate
CID 12843900
ethyl dodecane-1-sulfonate
CID 91372072
butyl pentane-1-sulfonate
CID 87956203
ethyl decane-1-sulfonate
CID 22672297
ethyl nonane-1-sulfonate
CID 152681372
[ethenyl(methyl)silyl]methyl butane-1-sulfonate
CID 165062308
tridecyl tridecane-1-sulfonate
CID 123645713
azane;ethyl hexane-1-sulfonate
CID 174617270
hexadecyl octane-1-sulfonate
CID 172859291
hydroxymethyl heptane-1-sulfonate
CID 174685391
[(E)-prop-1-enyl] butane-1-sulfonate
CID 90961411
azane;henicosyl dodecane-1-sulfonate
CID 175159978

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfonyloxybut-2-enyl butane-1-sulfonate?
The IUPAC name of 4-butylsulfonyloxybut-2-enyl butane-1-sulfonate (CID 134583948) is 4-butylsulfonyloxybut-2-enyl butane-1-sulfonate.
What is the SMILES notation for 4-butylsulfonyloxybut-2-enyl butane-1-sulfonate?
The canonical SMILES for 4-butylsulfonyloxybut-2-enyl butane-1-sulfonate is CCCCS(=O)(=O)OCC=CCOS(=O)(=O)CCCC.
What is the InChIKey of 4-butylsulfonyloxybut-2-enyl butane-1-sulfonate?
The InChIKey is ZBLJUGPEBRCKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O6S2/c1-3-5-11-19(13,14)17-9-7-8-10-18-20(15,16)12-6-4-2/h7-8H,3-6,9-12H2,1-2H3.
What are the key properties of 4-butylsulfonyloxybut-2-enyl butane-1-sulfonate?
4-butylsulfonyloxybut-2-enyl butane-1-sulfonate has a molecular weight of 328.45 g/mol, XLogP of 1.84, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfonyloxybut-2-enyl butane-1-sulfonate is sourced from PubChem (CID 134583948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).