pyridin-1-ium-1-yl 3-(fluoromethyl)-4-methylbenzenesulfonate

C13H13FNO3S+ — CID 57300387

IUPACpyridin-1-ium-1-yl 3-(fluoromethyl)-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[n+]2ccccc2)cc1CF
InChIInChI=1S/C13H13FNO3S/c1-11-5-6-13(9-12(11)10-14)19(16,17)18-15-7-3-2-4-8-15/h2-9H,10H2,1H3/q+1
InChIKeyFVEOTPAZWXYDDC-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.57
Rot. Bonds4

About pyridin-1-ium-1-yl 3-(fluoromethyl)-4-methylbenzenesulfonate

pyridin-1-ium-1-yl 3-(fluoromethyl)-4-methylbenzenesulfonate (PubChem CID 57300387) has the molecular formula C13H13FNO3S+ and a molecular weight of 282.32 g/mol. Its IUPAC name is pyridin-1-ium-1-yl 3-(fluoromethyl)-4-methylbenzenesulfonate.

Molecular Properties

Compound Namepyridin-1-ium-1-yl 3-(fluoromethyl)-4-methylbenzenesulfonate
PubChem CID57300387
Molecular FormulaC13H13FNO3S+
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Namepyridin-1-ium-1-yl 3-(fluoromethyl)-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[n+]2ccccc2)cc1CF
InChIInChI=1S/C13H13FNO3S/c1-11-5-6-13(9-12(11)10-14)19(16,17)18-15-7-3-2-4-8-15/h2-9H,10H2,1H3/q+1
InChIKeyFVEOTPAZWXYDDC-UHFFFAOYSA-N
XLogP1.57
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Benzenesulfonic acid, 4-methyl-, compd. with pyridine (1:1)
CID 466102
1-Tosylpyrrole
CID 640087
5-Isoquinolinesulfonic acid
CID 241599
Pyridine, 4-[2-[(4-methylphenyl)sulfonyl]ethyl]-
CID 571666
2-Fluoro-1-methylpyridinium p-toluenesulfonate
CID 171631
4-Pyridin-3-ylbenzenesulfonamide
CID 110453853
2-(4-(Methylsulfonyl)phenyl)pyridine
CID 46937403
3-{1-[(2,3,4-Trimethylphenyl)sulfonyl]piperidin-2-yl}pyridine
CID 4563535
4-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 795996
2,3,4-trimethyl-N-(4-pyridinylmethyl)benzenesulfonamide
CID 1080609
4-methyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 651192
Isoquinolinium, 2-dodecyl-, p-toluenesulfonate
CID 21517

Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium-1-yl 3-(fluoromethyl)-4-methylbenzenesulfonate?
The IUPAC name of pyridin-1-ium-1-yl 3-(fluoromethyl)-4-methylbenzenesulfonate (CID 57300387) is pyridin-1-ium-1-yl 3-(fluoromethyl)-4-methylbenzenesulfonate.
What is the SMILES notation for pyridin-1-ium-1-yl 3-(fluoromethyl)-4-methylbenzenesulfonate?
The canonical SMILES for pyridin-1-ium-1-yl 3-(fluoromethyl)-4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[n+]2ccccc2)cc1CF.
What is the InChIKey of pyridin-1-ium-1-yl 3-(fluoromethyl)-4-methylbenzenesulfonate?
The InChIKey is FVEOTPAZWXYDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FNO3S/c1-11-5-6-13(9-12(11)10-14)19(16,17)18-15-7-3-2-4-8-15/h2-9H,10H2,1H3/q+1.
What are the key properties of pyridin-1-ium-1-yl 3-(fluoromethyl)-4-methylbenzenesulfonate?
pyridin-1-ium-1-yl 3-(fluoromethyl)-4-methylbenzenesulfonate has a molecular weight of 282.32 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium-1-yl 3-(fluoromethyl)-4-methylbenzenesulfonate is sourced from PubChem (CID 57300387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).