2-benzyl-3-sulfonylpropanoic acid;guanidine

C11H15N3O4S — CID 86751649

IUPAC2-benzyl-3-sulfonylpropanoic acid;guanidine
SMILESO=C(O)C(C=S(=O)=O)Cc1ccccc1.[H]N=C(N)N
InChIInChI=1S/C10H10O4S.CH5N3/c11-10(12)9(7-15(13)14)6-8-4-2-1-3-5-8;2-1(3)4/h1-5,7,9H,6H2,(H,11,12);(H5,2,3,4)
InChIKeyDXFWYCXCEZTTHZ-UHFFFAOYSA-N
MW285.33 g/mol
LogP-0.55
Rot. Bonds4

About 2-benzyl-3-sulfonylpropanoic acid;guanidine

2-benzyl-3-sulfonylpropanoic acid;guanidine (PubChem CID 86751649) has the molecular formula C11H15N3O4S and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-benzyl-3-sulfonylpropanoic acid;guanidine.

Molecular Properties

Compound Name2-benzyl-3-sulfonylpropanoic acid;guanidine
PubChem CID86751649
Molecular FormulaC11H15N3O4S
Molecular Weight285.33 g/mol
Exact Mass285.08
IUPAC Name2-benzyl-3-sulfonylpropanoic acid;guanidine
SMILESO=C(O)C(C=S(=O)=O)Cc1ccccc1.[H]N=C(N)N
InChIInChI=1S/C10H10O4S.CH5N3/c11-10(12)9(7-15(13)14)6-8-4-2-1-3-5-8;2-1(3)4/h1-5,7,9H,6H2,(H,11,12);(H5,2,3,4)
InChIKeyDXFWYCXCEZTTHZ-UHFFFAOYSA-N
XLogP-0.55
TPSA147.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-benzyl-3-sulfonylpropanoate;guanidine
CID 86751650
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2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid
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(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
2-amino-3-phenylpropanoic acid;azane
CID 174393642
2-bromo-3-phenylpropanamide
CID 22238787
(2S)-2-bromo-3-phenylpropanamide
CID 71482600
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-sulfonylpropanoic acid;guanidine?
The IUPAC name of 2-benzyl-3-sulfonylpropanoic acid;guanidine (CID 86751649) is 2-benzyl-3-sulfonylpropanoic acid;guanidine.
What is the SMILES notation for 2-benzyl-3-sulfonylpropanoic acid;guanidine?
The canonical SMILES for 2-benzyl-3-sulfonylpropanoic acid;guanidine is O=C(O)C(C=S(=O)=O)Cc1ccccc1.[H]N=C(N)N.
What is the InChIKey of 2-benzyl-3-sulfonylpropanoic acid;guanidine?
The InChIKey is DXFWYCXCEZTTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S.CH5N3/c11-10(12)9(7-15(13)14)6-8-4-2-1-3-5-8;2-1(3)4/h1-5,7,9H,6H2,(H,11,12);(H5,2,3,4).
What are the key properties of 2-benzyl-3-sulfonylpropanoic acid;guanidine?
2-benzyl-3-sulfonylpropanoic acid;guanidine has a molecular weight of 285.33 g/mol, XLogP of -0.55, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-sulfonylpropanoic acid;guanidine is sourced from PubChem (CID 86751649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).