[(2S)-3-cyano-2-hydroxypropyl] methanesulfonate

C5H9NO4S — CID 15037028

IUPAC[(2S)-3-cyano-2-hydroxypropyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](O)CC#N
InChIInChI=1S/C5H9NO4S/c1-11(8,9)10-4-5(7)2-3-6/h5,7H,2,4H2,1H3/t5-/m0/s1
InChIKeyYVZBCUPKAHWMOJ-YFKPBYRVSA-N
MW179.20 g/mol
LogP-0.76
Rot. Bonds4

About [(2S)-3-cyano-2-hydroxypropyl] methanesulfonate

[(2S)-3-cyano-2-hydroxypropyl] methanesulfonate (PubChem CID 15037028) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is [(2S)-3-cyano-2-hydroxypropyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-3-cyano-2-hydroxypropyl] methanesulfonate
PubChem CID15037028
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name[(2S)-3-cyano-2-hydroxypropyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](O)CC#N
InChIInChI=1S/C5H9NO4S/c1-11(8,9)10-4-5(7)2-3-6/h5,7H,2,4H2,1H3/t5-/m0/s1
InChIKeyYVZBCUPKAHWMOJ-YFKPBYRVSA-N
XLogP-0.76
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(2S)-3-cyano-2-hydroxypropyl] methanesulfonate?
The IUPAC name of [(2S)-3-cyano-2-hydroxypropyl] methanesulfonate (CID 15037028) is [(2S)-3-cyano-2-hydroxypropyl] methanesulfonate.
What is the SMILES notation for [(2S)-3-cyano-2-hydroxypropyl] methanesulfonate?
The canonical SMILES for [(2S)-3-cyano-2-hydroxypropyl] methanesulfonate is CS(=O)(=O)OC[C@@H](O)CC#N.
What is the InChIKey of [(2S)-3-cyano-2-hydroxypropyl] methanesulfonate?
The InChIKey is YVZBCUPKAHWMOJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H9NO4S/c1-11(8,9)10-4-5(7)2-3-6/h5,7H,2,4H2,1H3/t5-/m0/s1.
What are the key properties of [(2S)-3-cyano-2-hydroxypropyl] methanesulfonate?
[(2S)-3-cyano-2-hydroxypropyl] methanesulfonate has a molecular weight of 179.20 g/mol, XLogP of -0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-cyano-2-hydroxypropyl] methanesulfonate is sourced from PubChem (CID 15037028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).