3-pyren-1-ylpropyl methanesulfonate

C20H18O3S — CID 11348336

IUPAC3-pyren-1-ylpropyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H18O3S/c1-24(21,22)23-13-3-6-14-7-8-17-10-9-15-4-2-5-16-11-12-18(14)20(17)19(15)16/h2,4-5,7-12H,3,6,13H2,1H3
InChIKeyTVWKUSNTWWXXLQ-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.49
Rot. Bonds5

About 3-pyren-1-ylpropyl methanesulfonate

3-pyren-1-ylpropyl methanesulfonate (PubChem CID 11348336) has the molecular formula C20H18O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-pyren-1-ylpropyl methanesulfonate.

Molecular Properties

Compound Name3-pyren-1-ylpropyl methanesulfonate
PubChem CID11348336
Molecular FormulaC20H18O3S
Molecular Weight338.43 g/mol
Exact Mass338.10
IUPAC Name3-pyren-1-ylpropyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H18O3S/c1-24(21,22)23-13-3-6-14-7-8-17-10-9-15-4-2-5-16-11-12-18(14)20(17)19(15)16/h2,4-5,7-12H,3,6,13H2,1H3
InChIKeyTVWKUSNTWWXXLQ-UHFFFAOYSA-N
XLogP4.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.49
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

12-pyren-1-yldodecyl methanesulfonate
CID 54472253
1-[3-[fluoro(methyl)phosphoryl]oxypropyl]pyrene
CID 3082705
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
4-pyren-1-ylbutanoic acid
CID 158173508
dimethyl(4-pyren-1-ylbutyl)azanium
CID 169260446
dichloro-methyl-(6-pyren-1-ylhexoxy)silane
CID 90087843
1-ethylpyrene;propane
CID 144711239

Frequently Asked Questions

What is the IUPAC name of 3-pyren-1-ylpropyl methanesulfonate?
The IUPAC name of 3-pyren-1-ylpropyl methanesulfonate (CID 11348336) is 3-pyren-1-ylpropyl methanesulfonate.
What is the SMILES notation for 3-pyren-1-ylpropyl methanesulfonate?
The canonical SMILES for 3-pyren-1-ylpropyl methanesulfonate is CS(=O)(=O)OCCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 3-pyren-1-ylpropyl methanesulfonate?
The InChIKey is TVWKUSNTWWXXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3S/c1-24(21,22)23-13-3-6-14-7-8-17-10-9-15-4-2-5-16-11-12-18(14)20(17)19(15)16/h2,4-5,7-12H,3,6,13H2,1H3.
What are the key properties of 3-pyren-1-ylpropyl methanesulfonate?
3-pyren-1-ylpropyl methanesulfonate has a molecular weight of 338.43 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyren-1-ylpropyl methanesulfonate is sourced from PubChem (CID 11348336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).