1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate

C13H21FO3S — CID 161058369

IUPAC1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
SMILESCCCOS(=O)(=O)c1ccc(C)cc1.CCC[18F]
InChIInChI=1S/C10H14O3S.C3H7F/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10;1-2-3-4/h4-7H,3,8H2,1-2H3;2-3H2,1H3/i;4-1
InChIKeyUDBGDNWPLWUVKJ-DDIPCGQFSA-N
MW275.38 g/mol
LogP3.48
Rot. Bonds5

About 1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate

1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate (PubChem CID 161058369) has the molecular formula C13H21FO3S and a molecular weight of 275.38 g/mol. Its IUPAC name is 1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
PubChem CID161058369
Molecular FormulaC13H21FO3S
Molecular Weight275.38 g/mol
Exact Mass275.12
IUPAC Name1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
SMILESCCCOS(=O)(=O)c1ccc(C)cc1.CCC[18F]
InChIInChI=1S/C10H14O3S.C3H7F/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10;1-2-3-4/h4-7H,3,8H2,1-2H3;2-3H2,1H3/i;4-1
InChIKeyUDBGDNWPLWUVKJ-DDIPCGQFSA-N
XLogP3.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
3-methylhexyl 4-methylbenzenesulfonate
CID 126653176
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
propyl 3,5-dimethylbenzenesulfonate
CID 139720077
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
non-3-enyl 4-methylbenzenesulfonate
CID 73182731
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983

Frequently Asked Questions

What is the IUPAC name of 1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate?
The IUPAC name of 1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate (CID 161058369) is 1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate is CCCOS(=O)(=O)c1ccc(C)cc1.CCC[18F].
What is the InChIKey of 1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate?
The InChIKey is UDBGDNWPLWUVKJ-DDIPCGQFSA-N. The full InChI is InChI=1S/C10H14O3S.C3H7F/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10;1-2-3-4/h4-7H,3,8H2,1-2H3;2-3H2,1H3/i;4-1.
What are the key properties of 1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate?
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate has a molecular weight of 275.38 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 161058369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).