2-amino-2-naphthalen-2-ylethanesulfonic acid;ethane

C16H25NO3S — CID 142982277

IUPAC2-amino-2-naphthalen-2-ylethanesulfonic acid;ethane
SMILESCC.CC.NC(CS(=O)(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C12H13NO3S.2C2H6/c13-12(8-17(14,15)16)11-6-5-9-3-1-2-4-10(9)7-11;2*1-2/h1-7,12H,8,13H2,(H,14,15,16);2*1-2H3
InChIKeyGPVXPMIBWSKUCY-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.78
Rot. Bonds3

About 2-amino-2-naphthalen-2-ylethanesulfonic acid;ethane

2-amino-2-naphthalen-2-ylethanesulfonic acid;ethane (PubChem CID 142982277) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-amino-2-naphthalen-2-ylethanesulfonic acid;ethane.

Molecular Properties

Compound Name2-amino-2-naphthalen-2-ylethanesulfonic acid;ethane
PubChem CID142982277
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name2-amino-2-naphthalen-2-ylethanesulfonic acid;ethane
SMILESCC.CC.NC(CS(=O)(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C12H13NO3S.2C2H6/c13-12(8-17(14,15)16)11-6-5-9-3-1-2-4-10(9)7-11;2*1-2/h1-7,12H,8,13H2,(H,14,15,16);2*1-2H3
InChIKeyGPVXPMIBWSKUCY-UHFFFAOYSA-N
XLogP3.78
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylsulfonyl-1-naphthalen-2-ylpropan-1-amine
CID 62716916
(3S)-3-amino-3-naphthalen-2-ylpropanoic acid
CID 7016475
3-methyl-1-naphthalen-2-ylbutane-1,3-diamine
CID 116933649
(1S)-1-naphthalen-2-ylbutan-1-amine
CID 55254735
(3R)-3-amino-3-naphthalen-2-ylpropanoic acid;hydrochloride
CID 127263273
methyl (3R)-3-amino-3-naphthalen-2-ylpropanoate
CID 29059560
(1R)-1-naphthalen-2-ylpentan-1-amine
CID 171201313
(3S)-3-amino-3-naphthalen-2-ylpropan-1-ol;hydrochloride
CID 171220879
(1R)-3-methyl-1-naphthalen-2-ylbutan-1-amine;hydrochloride
CID 171201317
3-methoxy-3-methyl-1-naphthalen-2-ylbutan-1-amine
CID 103025801
2-(4-methylpentan-2-yloxy)-1-naphthalen-2-ylethanamine
CID 43105278
2-ethylsulfinyl-1-naphthalen-2-ylethanamine
CID 64652322

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-naphthalen-2-ylethanesulfonic acid;ethane?
The IUPAC name of 2-amino-2-naphthalen-2-ylethanesulfonic acid;ethane (CID 142982277) is 2-amino-2-naphthalen-2-ylethanesulfonic acid;ethane.
What is the SMILES notation for 2-amino-2-naphthalen-2-ylethanesulfonic acid;ethane?
The canonical SMILES for 2-amino-2-naphthalen-2-ylethanesulfonic acid;ethane is CC.CC.NC(CS(=O)(=O)O)c1ccc2ccccc2c1.
What is the InChIKey of 2-amino-2-naphthalen-2-ylethanesulfonic acid;ethane?
The InChIKey is GPVXPMIBWSKUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S.2C2H6/c13-12(8-17(14,15)16)11-6-5-9-3-1-2-4-10(9)7-11;2*1-2/h1-7,12H,8,13H2,(H,14,15,16);2*1-2H3.
What are the key properties of 2-amino-2-naphthalen-2-ylethanesulfonic acid;ethane?
2-amino-2-naphthalen-2-ylethanesulfonic acid;ethane has a molecular weight of 311.45 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-naphthalen-2-ylethanesulfonic acid;ethane is sourced from PubChem (CID 142982277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).