2-(cyclopropylamino)-2-oxo-1-phenylethanesulfonic acid

C11H13NO4S — CID 127027512

IUPAC2-(cyclopropylamino)-2-oxo-1-phenylethanesulfonic acid
SMILESO=C(NC1CC1)C(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C11H13NO4S/c13-11(12-9-6-7-9)10(17(14,15)16)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,13)(H,14,15,16)
InChIKeySFBQLPIEEOQXEU-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.89
Rot. Bonds4

About 2-(cyclopropylamino)-2-oxo-1-phenylethanesulfonic acid

2-(cyclopropylamino)-2-oxo-1-phenylethanesulfonic acid (PubChem CID 127027512) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-oxo-1-phenylethanesulfonic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-oxo-1-phenylethanesulfonic acid
PubChem CID127027512
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name2-(cyclopropylamino)-2-oxo-1-phenylethanesulfonic acid
SMILESO=C(NC1CC1)C(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C11H13NO4S/c13-11(12-9-6-7-9)10(17(14,15)16)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,13)(H,14,15,16)
InChIKeySFBQLPIEEOQXEU-UHFFFAOYSA-N
XLogP0.89
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.89
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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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-oxo-1-phenylethanesulfonic acid?
The IUPAC name of 2-(cyclopropylamino)-2-oxo-1-phenylethanesulfonic acid (CID 127027512) is 2-(cyclopropylamino)-2-oxo-1-phenylethanesulfonic acid.
What is the SMILES notation for 2-(cyclopropylamino)-2-oxo-1-phenylethanesulfonic acid?
The canonical SMILES for 2-(cyclopropylamino)-2-oxo-1-phenylethanesulfonic acid is O=C(NC1CC1)C(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 2-(cyclopropylamino)-2-oxo-1-phenylethanesulfonic acid?
The InChIKey is SFBQLPIEEOQXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-11(12-9-6-7-9)10(17(14,15)16)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,13)(H,14,15,16).
What are the key properties of 2-(cyclopropylamino)-2-oxo-1-phenylethanesulfonic acid?
2-(cyclopropylamino)-2-oxo-1-phenylethanesulfonic acid has a molecular weight of 255.29 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-oxo-1-phenylethanesulfonic acid is sourced from PubChem (CID 127027512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).