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

C24H40Br2O3S — CID 10951922

IUPAC[3,5-bis(bromomethyl)phenyl] hexadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Oc1cc(CBr)cc(CBr)c1
InChIInChI=1S/C24H40Br2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30(27,28)29-24-18-22(20-25)17-23(19-24)21-26/h17-19H,2-16,20-21H2,1H3
InChIKeyFYBCTCRHBRJDCA-UHFFFAOYSA-N
MW568.46 g/mol
LogP8.67
Rot. Bonds19

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

[3,5-bis(bromomethyl)phenyl] hexadecane-1-sulfonate (PubChem CID 10951922) has the molecular formula C24H40Br2O3S and a molecular weight of 568.46 g/mol. Its IUPAC name is [3,5-bis(bromomethyl)phenyl] hexadecane-1-sulfonate.

Molecular Properties

Compound Name[3,5-bis(bromomethyl)phenyl] hexadecane-1-sulfonate
PubChem CID10951922
Molecular FormulaC24H40Br2O3S
Molecular Weight568.46 g/mol
Exact Mass566.11
IUPAC Name[3,5-bis(bromomethyl)phenyl] hexadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Oc1cc(CBr)cc(CBr)c1
InChIInChI=1S/C24H40Br2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30(27,28)29-24-18-22(20-25)17-23(19-24)21-26/h17-19H,2-16,20-21H2,1H3
InChIKeyFYBCTCRHBRJDCA-UHFFFAOYSA-N
XLogP8.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.46
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3,5-bis(bromomethyl)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

[3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate
CID 101019941
(3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate
CID 101326896
(4-methylphenyl) decane-1-sulfonate
CID 87380183
phenyl dodecane-1-sulfonate;titanium
CID 174899934
(3,5-dichloro-4-hydroxyphenyl) butane-1-sulfonate
CID 91506032
thiophen-3-yl pentane-1-sulfonate
CID 57118386
hydroxymethyl heptane-1-sulfonate
CID 174685391
phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate
CID 87453116
[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate
CID 19763206
sodium;hydride;oxirane;phenyl dodecane-1-sulfonate
CID 174794479
sodium;hydride;(4-nonylphenyl) propane-1-sulfonate
CID 175247982
(4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate
CID 166272015

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(bromomethyl)phenyl] hexadecane-1-sulfonate?
The IUPAC name of [3,5-bis(bromomethyl)phenyl] hexadecane-1-sulfonate (CID 10951922) is [3,5-bis(bromomethyl)phenyl] hexadecane-1-sulfonate.
What is the SMILES notation for [3,5-bis(bromomethyl)phenyl] hexadecane-1-sulfonate?
The canonical SMILES for [3,5-bis(bromomethyl)phenyl] hexadecane-1-sulfonate is CCCCCCCCCCCCCCCCS(=O)(=O)Oc1cc(CBr)cc(CBr)c1.
What is the InChIKey of [3,5-bis(bromomethyl)phenyl] hexadecane-1-sulfonate?
The InChIKey is FYBCTCRHBRJDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40Br2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30(27,28)29-24-18-22(20-25)17-23(19-24)21-26/h17-19H,2-16,20-21H2,1H3.
What are the key properties of [3,5-bis(bromomethyl)phenyl] hexadecane-1-sulfonate?
[3,5-bis(bromomethyl)phenyl] hexadecane-1-sulfonate has a molecular weight of 568.46 g/mol, XLogP of 8.67, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(bromomethyl)phenyl] hexadecane-1-sulfonate is sourced from PubChem (CID 10951922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).