icosyl 1,1,12,12,12-pentafluorododecane-1-sulfonate

C32H61F5O3S — CID 175162578

IUPACicosyl 1,1,12,12,12-pentafluorododecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)CCCCCCCCCCC(F)(F)F
InChIInChI=1S/C32H61F5O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30-40-41(38,39)32(36,37)29-26-23-20-17-16-19-22-25-28-31(33,34)35/h2-30H2,1H3
InChIKeyYXUDPSRGGWKSKH-UHFFFAOYSA-N
MW620.89 g/mol
LogP12.43
Rot. Bonds31

About icosyl 1,1,12,12,12-pentafluorododecane-1-sulfonate

icosyl 1,1,12,12,12-pentafluorododecane-1-sulfonate (PubChem CID 175162578) has the molecular formula C32H61F5O3S and a molecular weight of 620.89 g/mol. Its IUPAC name is icosyl 1,1,12,12,12-pentafluorododecane-1-sulfonate.

Molecular Properties

Compound Nameicosyl 1,1,12,12,12-pentafluorododecane-1-sulfonate
PubChem CID175162578
Molecular FormulaC32H61F5O3S
Molecular Weight620.89 g/mol
Exact Mass620.43
IUPAC Nameicosyl 1,1,12,12,12-pentafluorododecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)CCCCCCCCCCC(F)(F)F
InChIInChI=1S/C32H61F5O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30-40-41(38,39)32(36,37)29-26-23-20-17-16-19-22-25-28-31(33,34)35/h2-30H2,1H3
InChIKeyYXUDPSRGGWKSKH-UHFFFAOYSA-N
XLogP12.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.89
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze icosyl 1,1,12,12,12-pentafluorododecane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1-trifluorohexadecane
CID 15685316
1-(4,4,4-trifluorobutoxy)heptane
CID 54323453
hexyl trifluoromethanesulfonate;pyridine
CID 87250212
1,1,1,7,7-pentafluoroheptadecane
CID 54180623
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
azane;propyl 2-methylnonadecane-2-sulfonate
CID 88762591
6-(2-hexoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrofluoride
CID 18995497
lithium 1,1-difluorohexane-1-sulfonate
CID 122481859
calcium nonyl sulfate
CID 101286747
1,1,1-trifluorooctane;trimethoxysilane
CID 175508235
nonoxy-oxo-(4,4,4-trifluorobutyl)tin
CID 87370939

Frequently Asked Questions

What is the IUPAC name of icosyl 1,1,12,12,12-pentafluorododecane-1-sulfonate?
The IUPAC name of icosyl 1,1,12,12,12-pentafluorododecane-1-sulfonate (CID 175162578) is icosyl 1,1,12,12,12-pentafluorododecane-1-sulfonate.
What is the SMILES notation for icosyl 1,1,12,12,12-pentafluorododecane-1-sulfonate?
The canonical SMILES for icosyl 1,1,12,12,12-pentafluorododecane-1-sulfonate is CCCCCCCCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)CCCCCCCCCCC(F)(F)F.
What is the InChIKey of icosyl 1,1,12,12,12-pentafluorododecane-1-sulfonate?
The InChIKey is YXUDPSRGGWKSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61F5O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30-40-41(38,39)32(36,37)29-26-23-20-17-16-19-22-25-28-31(33,34)35/h2-30H2,1H3.
What are the key properties of icosyl 1,1,12,12,12-pentafluorododecane-1-sulfonate?
icosyl 1,1,12,12,12-pentafluorododecane-1-sulfonate has a molecular weight of 620.89 g/mol, XLogP of 12.43, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl 1,1,12,12,12-pentafluorododecane-1-sulfonate is sourced from PubChem (CID 175162578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).