[(5R)-2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] propane-2-sulfonate

C13H14ClNO5S — CID 135212750

IUPAC[(5R)-2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] propane-2-sulfonate
SMILESCC(C)S(=O)(=O)OC1=C(N)O[C@H](c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C13H14ClNO5S/c1-7(2)21(17,18)20-12-10(16)11(19-13(12)15)8-3-5-9(14)6-4-8/h3-7,11H,15H2,1-2H3/t11-/m1/s1
InChIKeySYCCMZVSTUCIHF-LLVKDONJSA-N
MW331.78 g/mol
LogP1.86
Rot. Bonds4

About [(5R)-2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] propane-2-sulfonate

[(5R)-2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] propane-2-sulfonate (PubChem CID 135212750) has the molecular formula C13H14ClNO5S and a molecular weight of 331.78 g/mol. Its IUPAC name is [(5R)-2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] propane-2-sulfonate.

Molecular Properties

Compound Name[(5R)-2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] propane-2-sulfonate
PubChem CID135212750
Molecular FormulaC13H14ClNO5S
Molecular Weight331.78 g/mol
Exact Mass331.03
IUPAC Name[(5R)-2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] propane-2-sulfonate
SMILESCC(C)S(=O)(=O)OC1=C(N)O[C@H](c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C13H14ClNO5S/c1-7(2)21(17,18)20-12-10(16)11(19-13(12)15)8-3-5-9(14)6-4-8/h3-7,11H,15H2,1-2H3/t11-/m1/s1
InChIKeySYCCMZVSTUCIHF-LLVKDONJSA-N
XLogP1.86
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 44384096
CID 44384096
CID 73504550
CID 73504550
CID 73504551
CID 73504551
CID 73504552
CID 73504552
CID 73504770
CID 73504770
CID 73504771
CID 73504771
CID 73504772
CID 73504772
CID 73504993
CID 73504993
CID 73504997
CID 73504997
CID 73505202
CID 73505202
CID 73505203
CID 73505203
CID 73505204
CID 73505204

Frequently Asked Questions

What is the IUPAC name of [(5R)-2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] propane-2-sulfonate?
The IUPAC name of [(5R)-2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] propane-2-sulfonate (CID 135212750) is [(5R)-2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] propane-2-sulfonate.
What is the SMILES notation for [(5R)-2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] propane-2-sulfonate?
The canonical SMILES for [(5R)-2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] propane-2-sulfonate is CC(C)S(=O)(=O)OC1=C(N)O[C@H](c2ccc(Cl)cc2)C1=O.
What is the InChIKey of [(5R)-2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] propane-2-sulfonate?
The InChIKey is SYCCMZVSTUCIHF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14ClNO5S/c1-7(2)21(17,18)20-12-10(16)11(19-13(12)15)8-3-5-9(14)6-4-8/h3-7,11H,15H2,1-2H3/t11-/m1/s1.
What are the key properties of [(5R)-2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] propane-2-sulfonate?
[(5R)-2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] propane-2-sulfonate has a molecular weight of 331.78 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] propane-2-sulfonate is sourced from PubChem (CID 135212750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).