1-(dimethylamino)-1-phenylethanesulfonic acid

C10H15NO3S — CID 174528406

IUPAC1-(dimethylamino)-1-phenylethanesulfonic acid
SMILESCN(C)C(C)(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C10H15NO3S/c1-10(11(2)3,15(12,13)14)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13,14)
InChIKeyIYNDYRZVZVKKQI-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.31
Rot. Bonds3

About 1-(dimethylamino)-1-phenylethanesulfonic acid

1-(dimethylamino)-1-phenylethanesulfonic acid (PubChem CID 174528406) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-(dimethylamino)-1-phenylethanesulfonic acid.

Molecular Properties

Compound Name1-(dimethylamino)-1-phenylethanesulfonic acid
PubChem CID174528406
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name1-(dimethylamino)-1-phenylethanesulfonic acid
SMILESCN(C)C(C)(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C10H15NO3S/c1-10(11(2)3,15(12,13)14)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13,14)
InChIKeyIYNDYRZVZVKKQI-UHFFFAOYSA-N
XLogP1.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.31
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-phenylethane-1,1-disulfonic acid
CID 141098795
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933
1,2-dimethyl-1-phenylhydrazine;triphenylmethanesulfonic acid
CID 161475420
2-(dimethylamino)-2-phenylpropanoic acid
CID 3613790
(2S)-2-(dimethylamino)-2-phenylpropanoic acid
CID 51374247
sodium;hydride;3-oxo-2-phenylbutane-2-sulfonic acid
CID 173415905
(3R)-3-(dimethylamino)-2-methyl-3-phenylbutan-2-ol
CID 102003642
2-(dimethylamino)-2,2-diphenylacetic acid
CID 175762255
N,N,N',N',N",N"-hexamethyl-1-phenylmethanetriamine
CID 13042201
tert-butylbenzene;N,N-dimethylmethanamine;ethane
CID 158234617
2-phenylpropan-2-yl N,N-dimethylsulfamate
CID 54182961

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-1-phenylethanesulfonic acid?
The IUPAC name of 1-(dimethylamino)-1-phenylethanesulfonic acid (CID 174528406) is 1-(dimethylamino)-1-phenylethanesulfonic acid.
What is the SMILES notation for 1-(dimethylamino)-1-phenylethanesulfonic acid?
The canonical SMILES for 1-(dimethylamino)-1-phenylethanesulfonic acid is CN(C)C(C)(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 1-(dimethylamino)-1-phenylethanesulfonic acid?
The InChIKey is IYNDYRZVZVKKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-10(11(2)3,15(12,13)14)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13,14).
What are the key properties of 1-(dimethylamino)-1-phenylethanesulfonic acid?
1-(dimethylamino)-1-phenylethanesulfonic acid has a molecular weight of 229.30 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-1-phenylethanesulfonic acid is sourced from PubChem (CID 174528406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).