(ethylazaniumyl)-phenylmethanesulfonate

C9H13NO3S — CID 171613057

IUPAC(ethylazaniumyl)-phenylmethanesulfonate
SMILESCC[NH2+]C(c1ccccc1)S(=O)(=O)[O-]
InChIInChI=1S/C9H13NO3S/c1-2-10-9(14(11,12)13)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3,(H,11,12,13)
InChIKeyMPMYDQMZCHEUQK-UHFFFAOYSA-N
MW215.27 g/mol
LogP-0.19
Rot. Bonds4

About (ethylazaniumyl)-phenylmethanesulfonate

(ethylazaniumyl)-phenylmethanesulfonate (PubChem CID 171613057) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is (ethylazaniumyl)-phenylmethanesulfonate.

Molecular Properties

Compound Name(ethylazaniumyl)-phenylmethanesulfonate
PubChem CID171613057
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name(ethylazaniumyl)-phenylmethanesulfonate
SMILESCC[NH2+]C(c1ccccc1)S(=O)(=O)[O-]
InChIInChI=1S/C9H13NO3S/c1-2-10-9(14(11,12)13)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3,(H,11,12,13)
InChIKeyMPMYDQMZCHEUQK-UHFFFAOYSA-N
XLogP-0.19
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[(R)-bromo(phenyl)methyl]-4-ethylsulfonylbenzene
CID 93484609
butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate
CID 162215366
sodium phenyl(prop-2-enoxy)methanesulfonate
CID 87934253
2-dimethylsulfonio-2-phenylethanesulfonate
CID 3094625
sodium 1-hydroxy-2,2-diphenylethanesulfonate
CID 107292870
(2-methylsulfonyl-1-phenylethyl)benzene
CID 23546848
N-benzhydryl-4-butan-2-ylbenzenesulfonamide
CID 19681704
6-phenyldodecane-1-sulfonate
CID 100958077
bis(1-phenylethylhydrazine);sulfate
CID 20976345
1-phenyl-N-(1-phenylpropylsulfonyl)propane-1-sulfonamide
CID 173213737
N-[(1S)-1-phenylpropyl]methanesulfonamide
CID 11321835
(1-bromo-3-ethylsulfonylpropan-2-yl)benzene
CID 65017155

Frequently Asked Questions

What is the IUPAC name of (ethylazaniumyl)-phenylmethanesulfonate?
The IUPAC name of (ethylazaniumyl)-phenylmethanesulfonate (CID 171613057) is (ethylazaniumyl)-phenylmethanesulfonate.
What is the SMILES notation for (ethylazaniumyl)-phenylmethanesulfonate?
The canonical SMILES for (ethylazaniumyl)-phenylmethanesulfonate is CC[NH2+]C(c1ccccc1)S(=O)(=O)[O-].
What is the InChIKey of (ethylazaniumyl)-phenylmethanesulfonate?
The InChIKey is MPMYDQMZCHEUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-2-10-9(14(11,12)13)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3,(H,11,12,13).
What are the key properties of (ethylazaniumyl)-phenylmethanesulfonate?
(ethylazaniumyl)-phenylmethanesulfonate has a molecular weight of 215.27 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (ethylazaniumyl)-phenylmethanesulfonate is sourced from PubChem (CID 171613057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).