12-pyren-1-yldodecyl methanesulfonate

C29H36O3S — CID 54472253

IUPAC12-pyren-1-yldodecyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C29H36O3S/c1-33(30,31)32-22-11-9-7-5-3-2-4-6-8-10-13-23-16-17-26-19-18-24-14-12-15-25-20-21-27(23)29(26)28(24)25/h12,14-21H,2-11,13,22H2,1H3
InChIKeyXJDVIOXNYYGFCI-UHFFFAOYSA-N
MW464.67 g/mol
LogP8.00
Rot. Bonds14

About 12-pyren-1-yldodecyl methanesulfonate

12-pyren-1-yldodecyl methanesulfonate (PubChem CID 54472253) has the molecular formula C29H36O3S and a molecular weight of 464.67 g/mol. Its IUPAC name is 12-pyren-1-yldodecyl methanesulfonate.

Molecular Properties

Compound Name12-pyren-1-yldodecyl methanesulfonate
PubChem CID54472253
Molecular FormulaC29H36O3S
Molecular Weight464.67 g/mol
Exact Mass464.24
IUPAC Name12-pyren-1-yldodecyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C29H36O3S/c1-33(30,31)32-22-11-9-7-5-3-2-4-6-8-10-13-23-16-17-26-19-18-24-14-12-15-25-20-21-27(23)29(26)28(24)25/h12,14-21H,2-11,13,22H2,1H3
InChIKeyXJDVIOXNYYGFCI-UHFFFAOYSA-N
XLogP8.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.67
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-pyren-1-ylpropyl methanesulfonate
CID 11348336
sodium 6-pyren-1-ylhexyl sulfate
CID 102349931
5-naphthalen-1-ylpentyl methanesulfonate
CID 19955547
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
CID 123848132
1-hexadecylpyrene
CID 12966317
dichloro-methyl-(6-pyren-1-ylhexoxy)silane
CID 90087843
1-[3-[fluoro(methyl)phosphoryl]oxypropyl]pyrene
CID 3082705
(2S)-3-(9-pyren-1-ylnonoxy)propane-1,2-diol
CID 11531820
trimethyl(5-pyren-1-ylpentyl)azanium
CID 139253214
dimethyl(4-pyren-1-ylbutyl)azanium
CID 169260446

Frequently Asked Questions

What is the IUPAC name of 12-pyren-1-yldodecyl methanesulfonate?
The IUPAC name of 12-pyren-1-yldodecyl methanesulfonate (CID 54472253) is 12-pyren-1-yldodecyl methanesulfonate.
What is the SMILES notation for 12-pyren-1-yldodecyl methanesulfonate?
The canonical SMILES for 12-pyren-1-yldodecyl methanesulfonate is CS(=O)(=O)OCCCCCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 12-pyren-1-yldodecyl methanesulfonate?
The InChIKey is XJDVIOXNYYGFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O3S/c1-33(30,31)32-22-11-9-7-5-3-2-4-6-8-10-13-23-16-17-26-19-18-24-14-12-15-25-20-21-27(23)29(26)28(24)25/h12,14-21H,2-11,13,22H2,1H3.
What are the key properties of 12-pyren-1-yldodecyl methanesulfonate?
12-pyren-1-yldodecyl methanesulfonate has a molecular weight of 464.67 g/mol, XLogP of 8.00, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-pyren-1-yldodecyl methanesulfonate is sourced from PubChem (CID 54472253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).