benzenesulfonic acid;benzyl (2R)-2-aminopropanoate

C16H19NO5S — CID 46780097

IUPACbenzenesulfonic acid;benzyl (2R)-2-aminopropanoate
SMILESC[C@@H](N)C(=O)OCc1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C10H13NO2.C6H6O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;7-10(8,9)6-4-2-1-3-5-6/h2-6,8H,7,11H2,1H3;1-5H,(H,7,8,9)/t8-;/m1./s1
InChIKeyNMAWDKFSKUHNLF-DDWIOCJRSA-N
MW337.40 g/mol
LogP2.01
Rot. Bonds4

About benzenesulfonic acid;benzyl (2R)-2-aminopropanoate

benzenesulfonic acid;benzyl (2R)-2-aminopropanoate (PubChem CID 46780097) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is benzenesulfonic acid;benzyl (2R)-2-aminopropanoate.

Molecular Properties

Compound Namebenzenesulfonic acid;benzyl (2R)-2-aminopropanoate
PubChem CID46780097
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Namebenzenesulfonic acid;benzyl (2R)-2-aminopropanoate
SMILESC[C@@H](N)C(=O)OCc1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C10H13NO2.C6H6O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;7-10(8,9)6-4-2-1-3-5-6/h2-6,8H,7,11H2,1H3;1-5H,(H,7,8,9)/t8-;/m1./s1
InChIKeyNMAWDKFSKUHNLF-DDWIOCJRSA-N
XLogP2.01
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-aminopropanoate?
The IUPAC name of benzenesulfonic acid;benzyl (2R)-2-aminopropanoate (CID 46780097) is benzenesulfonic acid;benzyl (2R)-2-aminopropanoate.
What is the SMILES notation for benzenesulfonic acid;benzyl (2R)-2-aminopropanoate?
The canonical SMILES for benzenesulfonic acid;benzyl (2R)-2-aminopropanoate is C[C@@H](N)C(=O)OCc1ccccc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;benzyl (2R)-2-aminopropanoate?
The InChIKey is NMAWDKFSKUHNLF-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H13NO2.C6H6O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;7-10(8,9)6-4-2-1-3-5-6/h2-6,8H,7,11H2,1H3;1-5H,(H,7,8,9)/t8-;/m1./s1.
What are the key properties of benzenesulfonic acid;benzyl (2R)-2-aminopropanoate?
benzenesulfonic acid;benzyl (2R)-2-aminopropanoate has a molecular weight of 337.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;benzyl (2R)-2-aminopropanoate is sourced from PubChem (CID 46780097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).