octadecan-8-yl phenylmethanesulfonate

C25H44O3S — CID 141185231

IUPACoctadecan-8-yl phenylmethanesulfonate
SMILESCCCCCCCCCCC(CCCCCCC)OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H44O3S/c1-3-5-7-9-10-11-13-18-22-25(21-17-12-8-6-4-2)28-29(26,27)23-24-19-15-14-16-20-24/h14-16,19-20,25H,3-13,17-18,21-23H2,1-2H3
InChIKeyREWLPVDVKUGIRF-UHFFFAOYSA-N
MW424.69 g/mol
LogP7.79
Rot. Bonds19

About octadecan-8-yl phenylmethanesulfonate

octadecan-8-yl phenylmethanesulfonate (PubChem CID 141185231) has the molecular formula C25H44O3S and a molecular weight of 424.69 g/mol. Its IUPAC name is octadecan-8-yl phenylmethanesulfonate.

Molecular Properties

Compound Nameoctadecan-8-yl phenylmethanesulfonate
PubChem CID141185231
Molecular FormulaC25H44O3S
Molecular Weight424.69 g/mol
Exact Mass424.30
IUPAC Nameoctadecan-8-yl phenylmethanesulfonate
SMILESCCCCCCCCCCC(CCCCCCC)OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H44O3S/c1-3-5-7-9-10-11-13-18-22-25(21-17-12-8-6-4-2)28-29(26,27)23-24-19-15-14-16-20-24/h14-16,19-20,25H,3-13,17-18,21-23H2,1-2H3
InChIKeyREWLPVDVKUGIRF-UHFFFAOYSA-N
XLogP7.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.69
LogP ≤ 57.79
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'}

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Related Compounds

decan-5-yl benzenesulfonate
CID 174435902
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
CID 158715542
CID 158715542
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
2-methoxyoctylbenzene
CID 102054372
1-phenyltridecan-2-yloxyboronic acid
CID 67602168
heptatriacontan-19-yl methanesulfonate
CID 59202246
nonacosan-11-yl methanesulfonate
CID 162497235
1-phenylpentadecan-7-yl hydrogen carbonate
CID 67178943
13-phenyltridecan-6-yl hydrogen carbonate
CID 67181193
tetracosan-8-yloxybenzene
CID 154135377
hexan-2-ylsulfonylmethylbenzene
CID 155261825

Frequently Asked Questions

What is the IUPAC name of octadecan-8-yl phenylmethanesulfonate?
The IUPAC name of octadecan-8-yl phenylmethanesulfonate (CID 141185231) is octadecan-8-yl phenylmethanesulfonate.
What is the SMILES notation for octadecan-8-yl phenylmethanesulfonate?
The canonical SMILES for octadecan-8-yl phenylmethanesulfonate is CCCCCCCCCCC(CCCCCCC)OS(=O)(=O)Cc1ccccc1.
What is the InChIKey of octadecan-8-yl phenylmethanesulfonate?
The InChIKey is REWLPVDVKUGIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O3S/c1-3-5-7-9-10-11-13-18-22-25(21-17-12-8-6-4-2)28-29(26,27)23-24-19-15-14-16-20-24/h14-16,19-20,25H,3-13,17-18,21-23H2,1-2H3.
What are the key properties of octadecan-8-yl phenylmethanesulfonate?
octadecan-8-yl phenylmethanesulfonate has a molecular weight of 424.69 g/mol, XLogP of 7.79, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecan-8-yl phenylmethanesulfonate is sourced from PubChem (CID 141185231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).