benzenesulfonic acid;benzyl (2R)-2-amino-3-hydroxypropanoate

C16H19NO6S — CID 13191982

IUPACbenzenesulfonic acid;benzyl (2R)-2-amino-3-hydroxypropanoate
SMILESN[C@H](CO)C(=O)OCc1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C10H13NO3.C6H6O3S/c11-9(6-12)10(13)14-7-8-4-2-1-3-5-8;7-10(8,9)6-4-2-1-3-5-6/h1-5,9,12H,6-7,11H2;1-5H,(H,7,8,9)/t9-;/m1./s1
InChIKeyAJKFQGHWMCPNTI-SBSPUUFOSA-N
MW353.40 g/mol
LogP0.98
Rot. Bonds5

About benzenesulfonic acid;benzyl (2R)-2-amino-3-hydroxypropanoate

benzenesulfonic acid;benzyl (2R)-2-amino-3-hydroxypropanoate (PubChem CID 13191982) has the molecular formula C16H19NO6S and a molecular weight of 353.40 g/mol. Its IUPAC name is benzenesulfonic acid;benzyl (2R)-2-amino-3-hydroxypropanoate.

Molecular Properties

Compound Namebenzenesulfonic acid;benzyl (2R)-2-amino-3-hydroxypropanoate
PubChem CID13191982
Molecular FormulaC16H19NO6S
Molecular Weight353.40 g/mol
Exact Mass353.09
IUPAC Namebenzenesulfonic acid;benzyl (2R)-2-amino-3-hydroxypropanoate
SMILESN[C@H](CO)C(=O)OCc1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C10H13NO3.C6H6O3S/c11-9(6-12)10(13)14-7-8-4-2-1-3-5-8;7-10(8,9)6-4-2-1-3-5-6/h1-5,9,12H,6-7,11H2;1-5H,(H,7,8,9)/t9-;/m1./s1
InChIKeyAJKFQGHWMCPNTI-SBSPUUFOSA-N
XLogP0.98
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;benzyl (2R)-2-amino-3-hydroxypropanoate?
The IUPAC name of benzenesulfonic acid;benzyl (2R)-2-amino-3-hydroxypropanoate (CID 13191982) is benzenesulfonic acid;benzyl (2R)-2-amino-3-hydroxypropanoate.
What is the SMILES notation for benzenesulfonic acid;benzyl (2R)-2-amino-3-hydroxypropanoate?
The canonical SMILES for benzenesulfonic acid;benzyl (2R)-2-amino-3-hydroxypropanoate is N[C@H](CO)C(=O)OCc1ccccc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;benzyl (2R)-2-amino-3-hydroxypropanoate?
The InChIKey is AJKFQGHWMCPNTI-SBSPUUFOSA-N. The full InChI is InChI=1S/C10H13NO3.C6H6O3S/c11-9(6-12)10(13)14-7-8-4-2-1-3-5-8;7-10(8,9)6-4-2-1-3-5-6/h1-5,9,12H,6-7,11H2;1-5H,(H,7,8,9)/t9-;/m1./s1.
What are the key properties of benzenesulfonic acid;benzyl (2R)-2-amino-3-hydroxypropanoate?
benzenesulfonic acid;benzyl (2R)-2-amino-3-hydroxypropanoate has a molecular weight of 353.40 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;benzyl (2R)-2-amino-3-hydroxypropanoate is sourced from PubChem (CID 13191982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).