phenyl 3-amino-2-phenylpropane-1-sulfonate

C15H17NO3S — CID 15415139

IUPACphenyl 3-amino-2-phenylpropane-1-sulfonate
SMILESNCC(CS(=O)(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C15H17NO3S/c16-11-14(13-7-3-1-4-8-13)12-20(17,18)19-15-9-5-2-6-10-15/h1-10,14H,11-12,16H2
InChIKeyBWJRWKASHIXGIK-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.14
Rot. Bonds6

About phenyl 3-amino-2-phenylpropane-1-sulfonate

phenyl 3-amino-2-phenylpropane-1-sulfonate (PubChem CID 15415139) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is phenyl 3-amino-2-phenylpropane-1-sulfonate.

Molecular Properties

Compound Namephenyl 3-amino-2-phenylpropane-1-sulfonate
PubChem CID15415139
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Namephenyl 3-amino-2-phenylpropane-1-sulfonate
SMILESNCC(CS(=O)(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C15H17NO3S/c16-11-14(13-7-3-1-4-8-13)12-20(17,18)19-15-9-5-2-6-10-15/h1-10,14H,11-12,16H2
InChIKeyBWJRWKASHIXGIK-UHFFFAOYSA-N
XLogP2.14
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-amino-2-phenylpropane-1-sulfonate?
The IUPAC name of phenyl 3-amino-2-phenylpropane-1-sulfonate (CID 15415139) is phenyl 3-amino-2-phenylpropane-1-sulfonate.
What is the SMILES notation for phenyl 3-amino-2-phenylpropane-1-sulfonate?
The canonical SMILES for phenyl 3-amino-2-phenylpropane-1-sulfonate is NCC(CS(=O)(=O)Oc1ccccc1)c1ccccc1.
What is the InChIKey of phenyl 3-amino-2-phenylpropane-1-sulfonate?
The InChIKey is BWJRWKASHIXGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c16-11-14(13-7-3-1-4-8-13)12-20(17,18)19-15-9-5-2-6-10-15/h1-10,14H,11-12,16H2.
What are the key properties of phenyl 3-amino-2-phenylpropane-1-sulfonate?
phenyl 3-amino-2-phenylpropane-1-sulfonate has a molecular weight of 291.37 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-amino-2-phenylpropane-1-sulfonate is sourced from PubChem (CID 15415139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).