methyl 10,13-bis(ethylsulfonyl)octadecanoate

C23H46O6S2 — CID 90248552

IUPACmethyl 10,13-bis(ethylsulfonyl)octadecanoate
SMILESCCCCCC(CCC(CCCCCCCCC(=O)OC)S(=O)(=O)CC)S(=O)(=O)CC
InChIInChI=1S/C23H46O6S2/c1-5-8-13-16-21(30(25,26)6-2)19-20-22(31(27,28)7-3)17-14-11-9-10-12-15-18-23(24)29-4/h21-22H,5-20H2,1-4H3
InChIKeyOGXOSPCFOQLVNH-UHFFFAOYSA-N
MW482.75 g/mol
LogP5.25
Rot. Bonds20

About methyl 10,13-bis(ethylsulfonyl)octadecanoate

methyl 10,13-bis(ethylsulfonyl)octadecanoate (PubChem CID 90248552) has the molecular formula C23H46O6S2 and a molecular weight of 482.75 g/mol. Its IUPAC name is methyl 10,13-bis(ethylsulfonyl)octadecanoate.

Molecular Properties

Compound Namemethyl 10,13-bis(ethylsulfonyl)octadecanoate
PubChem CID90248552
Molecular FormulaC23H46O6S2
Molecular Weight482.75 g/mol
Exact Mass482.27
IUPAC Namemethyl 10,13-bis(ethylsulfonyl)octadecanoate
SMILESCCCCCC(CCC(CCCCCCCCC(=O)OC)S(=O)(=O)CC)S(=O)(=O)CC
InChIInChI=1S/C23H46O6S2/c1-5-8-13-16-21(30(25,26)6-2)19-20-22(31(27,28)7-3)17-14-11-9-10-12-15-18-23(24)29-4/h21-22H,5-20H2,1-4H3
InChIKeyOGXOSPCFOQLVNH-UHFFFAOYSA-N
XLogP5.25
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-1-oxooctadecane-9,10-disulfonic acid
CID 88568512
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl 17-methyltetracosanoate
CID 91697154
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl (13R)-13-methoxynonadecanoate
CID 163048020
methyl 7-methyldodecanoate
CID 162457531

Frequently Asked Questions

What is the IUPAC name of methyl 10,13-bis(ethylsulfonyl)octadecanoate?
The IUPAC name of methyl 10,13-bis(ethylsulfonyl)octadecanoate (CID 90248552) is methyl 10,13-bis(ethylsulfonyl)octadecanoate.
What is the SMILES notation for methyl 10,13-bis(ethylsulfonyl)octadecanoate?
The canonical SMILES for methyl 10,13-bis(ethylsulfonyl)octadecanoate is CCCCCC(CCC(CCCCCCCCC(=O)OC)S(=O)(=O)CC)S(=O)(=O)CC.
What is the InChIKey of methyl 10,13-bis(ethylsulfonyl)octadecanoate?
The InChIKey is OGXOSPCFOQLVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O6S2/c1-5-8-13-16-21(30(25,26)6-2)19-20-22(31(27,28)7-3)17-14-11-9-10-12-15-18-23(24)29-4/h21-22H,5-20H2,1-4H3.
What are the key properties of methyl 10,13-bis(ethylsulfonyl)octadecanoate?
methyl 10,13-bis(ethylsulfonyl)octadecanoate has a molecular weight of 482.75 g/mol, XLogP of 5.25, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10,13-bis(ethylsulfonyl)octadecanoate is sourced from PubChem (CID 90248552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).