bis(tetradecoxysulfonyloxy)gallanyl tetradecyl sulfate

C42H87GaO12S3 — CID 140560639

IUPACbis(tetradecoxysulfonyloxy)gallanyl tetradecyl sulfate
SMILESCCCCCCCCCCCCCCOS(=O)(=O)O[Ga](OS(=O)(=O)OCCCCCCCCCCCCCC)OS(=O)(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/3C14H30O4S.Ga/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h3*2-14H2,1H3,(H,15,16,17);/q;;;+3/p-3
InChIKeyOFPNQJRHIKVOAZ-UHFFFAOYSA-K
MW950.07 g/mol
LogP12.91
Rot. Bonds48

About bis(tetradecoxysulfonyloxy)gallanyl tetradecyl sulfate

bis(tetradecoxysulfonyloxy)gallanyl tetradecyl sulfate (PubChem CID 140560639) has the molecular formula C42H87GaO12S3 and a molecular weight of 950.07 g/mol. Its IUPAC name is bis(tetradecoxysulfonyloxy)gallanyl tetradecyl sulfate.

Molecular Properties

Compound Namebis(tetradecoxysulfonyloxy)gallanyl tetradecyl sulfate
PubChem CID140560639
Molecular FormulaC42H87GaO12S3
Molecular Weight950.07 g/mol
Exact Mass948.46
IUPAC Namebis(tetradecoxysulfonyloxy)gallanyl tetradecyl sulfate
SMILESCCCCCCCCCCCCCCOS(=O)(=O)O[Ga](OS(=O)(=O)OCCCCCCCCCCCCCC)OS(=O)(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/3C14H30O4S.Ga/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h3*2-14H2,1H3,(H,15,16,17);/q;;;+3/p-3
InChIKeyOFPNQJRHIKVOAZ-UHFFFAOYSA-K
XLogP12.91
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds48
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.07
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
azanium didodecyl sulfate
CID 23617704
butyl hexadecyl sulfate
CID 174632644
magnesium dihexyl sulfate
CID 21125103
sodium dihexadecyl sulfate
CID 23616668
ethyl octyl sulfate
CID 22483719
azane;methyl octadecyl sulfate
CID 89401609
CID 158400651
CID 158400651
bis(3-hexoxypropyl) sulfate
CID 139845289
dodecyl methyl sulfate
CID 90892566
2-aminoethyl dodecyl sulfate
CID 87208961

Frequently Asked Questions

What is the IUPAC name of bis(tetradecoxysulfonyloxy)gallanyl tetradecyl sulfate?
The IUPAC name of bis(tetradecoxysulfonyloxy)gallanyl tetradecyl sulfate (CID 140560639) is bis(tetradecoxysulfonyloxy)gallanyl tetradecyl sulfate.
What is the SMILES notation for bis(tetradecoxysulfonyloxy)gallanyl tetradecyl sulfate?
The canonical SMILES for bis(tetradecoxysulfonyloxy)gallanyl tetradecyl sulfate is CCCCCCCCCCCCCCOS(=O)(=O)O[Ga](OS(=O)(=O)OCCCCCCCCCCCCCC)OS(=O)(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of bis(tetradecoxysulfonyloxy)gallanyl tetradecyl sulfate?
The InChIKey is OFPNQJRHIKVOAZ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C14H30O4S.Ga/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h3*2-14H2,1H3,(H,15,16,17);/q;;;+3/p-3.
What are the key properties of bis(tetradecoxysulfonyloxy)gallanyl tetradecyl sulfate?
bis(tetradecoxysulfonyloxy)gallanyl tetradecyl sulfate has a molecular weight of 950.07 g/mol, XLogP of 12.91, 48 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tetradecoxysulfonyloxy)gallanyl tetradecyl sulfate is sourced from PubChem (CID 140560639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).