1-[1-(1-octadecoxybutylsulfonyl)butoxy]octadecane

C44H90O4S — CID 88651835

IUPAC1-[1-(1-octadecoxybutylsulfonyl)butoxy]octadecane
SMILESCCCCCCCCCCCCCCCCCCOC(CCC)S(=O)(=O)C(CCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H90O4S/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-47-43(39-7-3)49(45,46)44(40-8-4)48-42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h43-44H,5-42H2,1-4H3
InChIKeyJBDZQQOPRZNBAF-UHFFFAOYSA-N
MW715.27 g/mol
LogP15.21
Rot. Bonds42

About 1-[1-(1-octadecoxybutylsulfonyl)butoxy]octadecane

1-[1-(1-octadecoxybutylsulfonyl)butoxy]octadecane (PubChem CID 88651835) has the molecular formula C44H90O4S and a molecular weight of 715.27 g/mol. Its IUPAC name is 1-[1-(1-octadecoxybutylsulfonyl)butoxy]octadecane.

Molecular Properties

Compound Name1-[1-(1-octadecoxybutylsulfonyl)butoxy]octadecane
PubChem CID88651835
Molecular FormulaC44H90O4S
Molecular Weight715.27 g/mol
Exact Mass714.66
IUPAC Name1-[1-(1-octadecoxybutylsulfonyl)butoxy]octadecane
SMILESCCCCCCCCCCCCCCCCCCOC(CCC)S(=O)(=O)C(CCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H90O4S/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-47-43(39-7-3)49(45,46)44(40-8-4)48-42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h43-44H,5-42H2,1-4H3
InChIKeyJBDZQQOPRZNBAF-UHFFFAOYSA-N
XLogP15.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.27
LogP ≤ 515.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;1-tetradecoxyoctane-1-sulfonic acid
CID 175528792
lithium 1-undecoxybutyl sulfate
CID 88642702
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
1-undecoxybutan-1-ol
CID 139971924
1-(1-fluorobutoxy)heptane
CID 87417089
ethyl octyl sulfate
CID 22483719
azane;1-propan-2-yloxydodecane;sulfuric acid
CID 175080413
butyl hexadecyl sulfate
CID 174632644
azanium didodecyl sulfate
CID 23617704
magnesium dihexyl sulfate
CID 21125103
1,1-dibutoxyoctane
CID 54557001

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-octadecoxybutylsulfonyl)butoxy]octadecane?
The IUPAC name of 1-[1-(1-octadecoxybutylsulfonyl)butoxy]octadecane (CID 88651835) is 1-[1-(1-octadecoxybutylsulfonyl)butoxy]octadecane.
What is the SMILES notation for 1-[1-(1-octadecoxybutylsulfonyl)butoxy]octadecane?
The canonical SMILES for 1-[1-(1-octadecoxybutylsulfonyl)butoxy]octadecane is CCCCCCCCCCCCCCCCCCOC(CCC)S(=O)(=O)C(CCC)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[1-(1-octadecoxybutylsulfonyl)butoxy]octadecane?
The InChIKey is JBDZQQOPRZNBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H90O4S/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-47-43(39-7-3)49(45,46)44(40-8-4)48-42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h43-44H,5-42H2,1-4H3.
What are the key properties of 1-[1-(1-octadecoxybutylsulfonyl)butoxy]octadecane?
1-[1-(1-octadecoxybutylsulfonyl)butoxy]octadecane has a molecular weight of 715.27 g/mol, XLogP of 15.21, 42 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-octadecoxybutylsulfonyl)butoxy]octadecane is sourced from PubChem (CID 88651835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).