(18F)fluoromethyl phenylmethanesulfonate

C8H9FO3S — CID 172775641

IUPAC(18F)fluoromethyl phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)OC[18F]
InChIInChI=1S/C8H9FO3S/c9-7-12-13(10,11)6-8-4-2-1-3-5-8/h1-5H,6-7H2/i9-1
InChIKeyNOCHWMWHSINHLO-RVRFMXCPSA-N
MW203.22 g/mol
LogP1.46
Rot. Bonds4

About (18F)fluoromethyl phenylmethanesulfonate

(18F)fluoromethyl phenylmethanesulfonate (PubChem CID 172775641) has the molecular formula C8H9FO3S and a molecular weight of 203.22 g/mol. Its IUPAC name is (18F)fluoromethyl phenylmethanesulfonate.

Molecular Properties

Compound Name(18F)fluoromethyl phenylmethanesulfonate
PubChem CID172775641
Molecular FormulaC8H9FO3S
Molecular Weight203.22 g/mol
Exact Mass203.03
IUPAC Name(18F)fluoromethyl phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)OC[18F]
InChIInChI=1S/C8H9FO3S/c9-7-12-13(10,11)6-8-4-2-1-3-5-8/h1-5H,6-7H2/i9-1
InChIKeyNOCHWMWHSINHLO-RVRFMXCPSA-N
XLogP1.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 51.46
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

sodium benzyl phenylmethanesulfonate
CID 22169271
benzylsulfonyloxymethylphosphonic acid
CID 87100261
methyl phenylmethanesulfonate;hydrochloride
CID 174842265
2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate
CID 71344720
2,3-dimethylbutyl phenylmethanesulfonate
CID 87723436
7-hydroxyheptyl phenylmethanesulfonate
CID 178179287
ethenyl phenylmethanesulfonate
CID 54312072
(tetraphenyl-λ5-phosphanyl) phenylmethanesulfonate
CID 139767697
[(2S)-2-methyloxiran-2-yl]methyl phenylmethanesulfonate
CID 139625793
(4-trimethylsilylphenyl)methyl phenylmethanesulfonate
CID 142689932
benzylsulfonyl acetate
CID 18539477
[2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate
CID 18625063

Frequently Asked Questions

What is the IUPAC name of (18F)fluoromethyl phenylmethanesulfonate?
The IUPAC name of (18F)fluoromethyl phenylmethanesulfonate (CID 172775641) is (18F)fluoromethyl phenylmethanesulfonate.
What is the SMILES notation for (18F)fluoromethyl phenylmethanesulfonate?
The canonical SMILES for (18F)fluoromethyl phenylmethanesulfonate is O=S(=O)(Cc1ccccc1)OC[18F].
What is the InChIKey of (18F)fluoromethyl phenylmethanesulfonate?
The InChIKey is NOCHWMWHSINHLO-RVRFMXCPSA-N. The full InChI is InChI=1S/C8H9FO3S/c9-7-12-13(10,11)6-8-4-2-1-3-5-8/h1-5H,6-7H2/i9-1.
What are the key properties of (18F)fluoromethyl phenylmethanesulfonate?
(18F)fluoromethyl phenylmethanesulfonate has a molecular weight of 203.22 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (18F)fluoromethyl phenylmethanesulfonate is sourced from PubChem (CID 172775641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).