[(2S)-1-amino-3-chloropropan-2-yl] methanesulfonate

C4H10ClNO3S — CID 102295351

IUPAC[(2S)-1-amino-3-chloropropan-2-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H](CN)CCl
InChIInChI=1S/C4H10ClNO3S/c1-10(7,8)9-4(2-5)3-6/h4H,2-3,6H2,1H3/t4-/m1/s1
InChIKeyVDEYBJFIZBXAFI-SCSAIBSYSA-N
MW187.65 g/mol
LogP-0.47
Rot. Bonds4

About [(2S)-1-amino-3-chloropropan-2-yl] methanesulfonate

[(2S)-1-amino-3-chloropropan-2-yl] methanesulfonate (PubChem CID 102295351) has the molecular formula C4H10ClNO3S and a molecular weight of 187.65 g/mol. Its IUPAC name is [(2S)-1-amino-3-chloropropan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-1-amino-3-chloropropan-2-yl] methanesulfonate
PubChem CID102295351
Molecular FormulaC4H10ClNO3S
Molecular Weight187.65 g/mol
Exact Mass187.01
IUPAC Name[(2S)-1-amino-3-chloropropan-2-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H](CN)CCl
InChIInChI=1S/C4H10ClNO3S/c1-10(7,8)9-4(2-5)3-6/h4H,2-3,6H2,1H3/t4-/m1/s1
InChIKeyVDEYBJFIZBXAFI-SCSAIBSYSA-N
XLogP-0.47
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.65
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-3-chloropropan-2-yl] methanesulfonate?
The IUPAC name of [(2S)-1-amino-3-chloropropan-2-yl] methanesulfonate (CID 102295351) is [(2S)-1-amino-3-chloropropan-2-yl] methanesulfonate.
What is the SMILES notation for [(2S)-1-amino-3-chloropropan-2-yl] methanesulfonate?
The canonical SMILES for [(2S)-1-amino-3-chloropropan-2-yl] methanesulfonate is CS(=O)(=O)O[C@@H](CN)CCl.
What is the InChIKey of [(2S)-1-amino-3-chloropropan-2-yl] methanesulfonate?
The InChIKey is VDEYBJFIZBXAFI-SCSAIBSYSA-N. The full InChI is InChI=1S/C4H10ClNO3S/c1-10(7,8)9-4(2-5)3-6/h4H,2-3,6H2,1H3/t4-/m1/s1.
What are the key properties of [(2S)-1-amino-3-chloropropan-2-yl] methanesulfonate?
[(2S)-1-amino-3-chloropropan-2-yl] methanesulfonate has a molecular weight of 187.65 g/mol, XLogP of -0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-3-chloropropan-2-yl] methanesulfonate is sourced from PubChem (CID 102295351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).