12-ethyltetradecylsulfonyl 12-ethyltetradecane-1-sulfonate

C32H66O5S2 — CID 151380381

IUPAC12-ethyltetradecylsulfonyl 12-ethyltetradecane-1-sulfonate
SMILESCCC(CC)CCCCCCCCCCCS(=O)(=O)OS(=O)(=O)CCCCCCCCCCCC(CC)CC
InChIInChI=1S/C32H66O5S2/c1-5-31(6-2)27-23-19-15-11-9-13-17-21-25-29-38(33,34)37-39(35,36)30-26-22-18-14-10-12-16-20-24-28-32(7-3)8-4/h31-32H,5-30H2,1-4H3
InChIKeyOSHDMDKGRGYVFL-UHFFFAOYSA-N
MW595.01 g/mol
LogP10.34
Rot. Bonds30

About 12-ethyltetradecylsulfonyl 12-ethyltetradecane-1-sulfonate

12-ethyltetradecylsulfonyl 12-ethyltetradecane-1-sulfonate (PubChem CID 151380381) has the molecular formula C32H66O5S2 and a molecular weight of 595.01 g/mol. Its IUPAC name is 12-ethyltetradecylsulfonyl 12-ethyltetradecane-1-sulfonate.

Molecular Properties

Compound Name12-ethyltetradecylsulfonyl 12-ethyltetradecane-1-sulfonate
PubChem CID151380381
Molecular FormulaC32H66O5S2
Molecular Weight595.01 g/mol
Exact Mass594.44
IUPAC Name12-ethyltetradecylsulfonyl 12-ethyltetradecane-1-sulfonate
SMILESCCC(CC)CCCCCCCCCCCS(=O)(=O)OS(=O)(=O)CCCCCCCCCCCC(CC)CC
InChIInChI=1S/C32H66O5S2/c1-5-31(6-2)27-23-19-15-11-9-13-17-21-25-29-38(33,34)37-39(35,36)30-26-22-18-14-10-12-16-20-24-28-32(7-3)8-4/h31-32H,5-30H2,1-4H3
InChIKeyOSHDMDKGRGYVFL-UHFFFAOYSA-N
XLogP10.34
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluorotridecylsulfonyl 4-fluorotridecane-1-sulfonate
CID 88671655
12-ethyltetradecan-1-amine
CID 87456130
3-ethylpentacosane
CID 22224239
3-ethylicosane
CID 528487
3,7-diethylnonane
CID 22089120
ethane;3-ethylundecane
CID 144815521
dipotassium;dodecylsulfonyloxysulfonyl dodecane-1-sulfonate;hydride
CID 174960478
propylsulfonyl propane-1-sulfonate
CID 11031687
10-ethyldodecan-1-ol
CID 18475243
3-ethyl-10-methyldodecane
CID 54169175
6-ethyloctyl dihydrogen phosphite
CID 141350214
3-(6-ethyloctoxy)propan-1-amine
CID 174834787

Frequently Asked Questions

What is the IUPAC name of 12-ethyltetradecylsulfonyl 12-ethyltetradecane-1-sulfonate?
The IUPAC name of 12-ethyltetradecylsulfonyl 12-ethyltetradecane-1-sulfonate (CID 151380381) is 12-ethyltetradecylsulfonyl 12-ethyltetradecane-1-sulfonate.
What is the SMILES notation for 12-ethyltetradecylsulfonyl 12-ethyltetradecane-1-sulfonate?
The canonical SMILES for 12-ethyltetradecylsulfonyl 12-ethyltetradecane-1-sulfonate is CCC(CC)CCCCCCCCCCCS(=O)(=O)OS(=O)(=O)CCCCCCCCCCCC(CC)CC.
What is the InChIKey of 12-ethyltetradecylsulfonyl 12-ethyltetradecane-1-sulfonate?
The InChIKey is OSHDMDKGRGYVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66O5S2/c1-5-31(6-2)27-23-19-15-11-9-13-17-21-25-29-38(33,34)37-39(35,36)30-26-22-18-14-10-12-16-20-24-28-32(7-3)8-4/h31-32H,5-30H2,1-4H3.
What are the key properties of 12-ethyltetradecylsulfonyl 12-ethyltetradecane-1-sulfonate?
12-ethyltetradecylsulfonyl 12-ethyltetradecane-1-sulfonate has a molecular weight of 595.01 g/mol, XLogP of 10.34, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyltetradecylsulfonyl 12-ethyltetradecane-1-sulfonate is sourced from PubChem (CID 151380381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).