[3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate

C36H50O5S — CID 101019941

IUPAC[3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Oc1cc(COc2ccccc2)cc(COc2ccccc2)c1
InChIInChI=1S/C36H50O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26-42(37,38)41-36-28-32(30-39-34-22-17-15-18-23-34)27-33(29-36)31-40-35-24-19-16-20-25-35/h15-20,22-25,27-29H,2-14,21,26,30-31H2,1H3
InChIKeyZTMTVVAYCBWVCW-UHFFFAOYSA-N
MW594.86 g/mol
LogP10.03
Rot. Bonds23

About [3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate

[3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate (PubChem CID 101019941) has the molecular formula C36H50O5S and a molecular weight of 594.86 g/mol. Its IUPAC name is [3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate.

Molecular Properties

Compound Name[3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate
PubChem CID101019941
Molecular FormulaC36H50O5S
Molecular Weight594.86 g/mol
Exact Mass594.34
IUPAC Name[3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Oc1cc(COc2ccccc2)cc(COc2ccccc2)c1
InChIInChI=1S/C36H50O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26-42(37,38)41-36-28-32(30-39-34-22-17-15-18-23-34)27-33(29-36)31-40-35-24-19-16-20-25-35/h15-20,22-25,27-29H,2-14,21,26,30-31H2,1H3
InChIKeyZTMTVVAYCBWVCW-UHFFFAOYSA-N
XLogP10.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.86
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3,5-bis(phenoxymethyl)phenyl] hexadecane-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

phenyl dodecane-1-sulfonate;titanium
CID 174899934
[3,5-bis(bromomethyl)phenyl] hexadecane-1-sulfonate
CID 10951922
phenoxymethylbenzene;tetradecane
CID 175006528
sodium;hydride;oxirane;phenyl dodecane-1-sulfonate
CID 174794479
3-phenoxypropyl pentane-1-sulfonate
CID 143878300
phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate
CID 87453116
[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate
CID 19763206
alumane;benzyl hexadecane-1-sulfonate
CID 174278447
(3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate
CID 101326896
(4-methylphenyl) decane-1-sulfonate
CID 87380183
phenyl 3-methyldodecane-1-sulfonate
CID 57290544
thiophen-3-yl pentane-1-sulfonate
CID 57118386

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate?
The IUPAC name of [3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate (CID 101019941) is [3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate.
What is the SMILES notation for [3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate?
The canonical SMILES for [3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate is CCCCCCCCCCCCCCCCS(=O)(=O)Oc1cc(COc2ccccc2)cc(COc2ccccc2)c1.
What is the InChIKey of [3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate?
The InChIKey is ZTMTVVAYCBWVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26-42(37,38)41-36-28-32(30-39-34-22-17-15-18-23-34)27-33(29-36)31-40-35-24-19-16-20-25-35/h15-20,22-25,27-29H,2-14,21,26,30-31H2,1H3.
What are the key properties of [3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate?
[3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate has a molecular weight of 594.86 g/mol, XLogP of 10.03, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate is sourced from PubChem (CID 101019941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).