2-aminoethanesulfonic acid;1,2-diphenylethene-1,2-diol

C16H19NO5S — CID 175787533

IUPAC2-aminoethanesulfonic acid;1,2-diphenylethene-1,2-diol
SMILESNCCS(=O)(=O)O.OC(=C(O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O2.C2H7NO3S/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;3-1-2-7(4,5)6/h1-10,15-16H;1-3H2,(H,4,5,6)
InChIKeyOTDQZSJNYTYUPC-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.46
Rot. Bonds4

About 2-aminoethanesulfonic acid;1,2-diphenylethene-1,2-diol

2-aminoethanesulfonic acid;1,2-diphenylethene-1,2-diol (PubChem CID 175787533) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-aminoethanesulfonic acid;1,2-diphenylethene-1,2-diol.

Molecular Properties

Compound Name2-aminoethanesulfonic acid;1,2-diphenylethene-1,2-diol
PubChem CID175787533
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name2-aminoethanesulfonic acid;1,2-diphenylethene-1,2-diol
SMILESNCCS(=O)(=O)O.OC(=C(O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O2.C2H7NO3S/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;3-1-2-7(4,5)6/h1-10,15-16H;1-3H2,(H,4,5,6)
InChIKeyOTDQZSJNYTYUPC-UHFFFAOYSA-N
XLogP2.46
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-aminoethanesulfonic acid;iron
CID 174379186
2-aminoethanesulfonic acid;λ2-plumbane
CID 173327992
Ethanesulfonic acid,2-amino-, sodium salt (1:1)
CID 53471337
strontium;2-aminoethanesulfonic acid;hydride
CID 174530602
2-aminoethanesulfonic acid;deuterium monohydride
CID 175205944
2-aminoethanesulfonic acid;benzaldehyde;2-fluoroacetic acid
CID 174654022
(Z)-1,2-diphenylethene-1,2-diol
CID 11012436
2-aminoethanesulfonic acid;urea;hydrate
CID 134249189
2-aminoethanesulfonic acid;phosphoric acid
CID 174528492
ethane-1,2-diamine;phenol;sulfuric acid
CID 70504125
1,2-diphenylethene-1,2-diamine;sulfuric acid
CID 70255418
2-aminoethanesulfonic acid;formamide;hydrochloride
CID 173249387

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanesulfonic acid;1,2-diphenylethene-1,2-diol?
The IUPAC name of 2-aminoethanesulfonic acid;1,2-diphenylethene-1,2-diol (CID 175787533) is 2-aminoethanesulfonic acid;1,2-diphenylethene-1,2-diol.
What is the SMILES notation for 2-aminoethanesulfonic acid;1,2-diphenylethene-1,2-diol?
The canonical SMILES for 2-aminoethanesulfonic acid;1,2-diphenylethene-1,2-diol is NCCS(=O)(=O)O.OC(=C(O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-aminoethanesulfonic acid;1,2-diphenylethene-1,2-diol?
The InChIKey is OTDQZSJNYTYUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2.C2H7NO3S/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;3-1-2-7(4,5)6/h1-10,15-16H;1-3H2,(H,4,5,6).
What are the key properties of 2-aminoethanesulfonic acid;1,2-diphenylethene-1,2-diol?
2-aminoethanesulfonic acid;1,2-diphenylethene-1,2-diol has a molecular weight of 337.40 g/mol, XLogP of 2.46, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonic acid;1,2-diphenylethene-1,2-diol is sourced from PubChem (CID 175787533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).