methyl 3-(benzenesulfonamido)-3-hydroxypropanoate

C10H13NO5S — CID 67140926

IUPACmethyl 3-(benzenesulfonamido)-3-hydroxypropanoate
SMILESCOC(=O)CC(O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H13NO5S/c1-16-10(13)7-9(12)11-17(14,15)8-5-3-2-4-6-8/h2-6,9,11-12H,7H2,1H3
InChIKeyCNMFRLCNZOPOMD-UHFFFAOYSA-N
MW259.28 g/mol
LogP-0.15
Rot. Bonds5

About methyl 3-(benzenesulfonamido)-3-hydroxypropanoate

methyl 3-(benzenesulfonamido)-3-hydroxypropanoate (PubChem CID 67140926) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is methyl 3-(benzenesulfonamido)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(benzenesulfonamido)-3-hydroxypropanoate
PubChem CID67140926
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Namemethyl 3-(benzenesulfonamido)-3-hydroxypropanoate
SMILESCOC(=O)CC(O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H13NO5S/c1-16-10(13)7-9(12)11-17(14,15)8-5-3-2-4-6-8/h2-6,9,11-12H,7H2,1H3
InChIKeyCNMFRLCNZOPOMD-UHFFFAOYSA-N
XLogP-0.15
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(benzenesulfonamido)-3-thiophen-2-ylpropanoate
CID 60715441
methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 50739470
methyl 3-amino-3-(benzenesulfonyl)propanoate
CID 174645699
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
methyl 2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetate
CID 139640725
methyl 3-(benzenesulfonyl)-4-sulfanylbutanoate
CID 164520990
(2S)-2-(benzenesulfonamido)butanoate
CID 6944962
methyl (2S)-3,3-diamino-2-(benzenesulfonamido)propanoate
CID 70080026
methyl 3-(benzenesulfonamido)-2-hydroxypropanoate
CID 103878768
N-(3-oxobutan-2-yl)benzenesulfonamide
CID 64994182
methyl N-(benzenesulfonyl)carbamate
CID 676519
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzenesulfonamido)-3-hydroxypropanoate?
The IUPAC name of methyl 3-(benzenesulfonamido)-3-hydroxypropanoate (CID 67140926) is methyl 3-(benzenesulfonamido)-3-hydroxypropanoate.
What is the SMILES notation for methyl 3-(benzenesulfonamido)-3-hydroxypropanoate?
The canonical SMILES for methyl 3-(benzenesulfonamido)-3-hydroxypropanoate is COC(=O)CC(O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 3-(benzenesulfonamido)-3-hydroxypropanoate?
The InChIKey is CNMFRLCNZOPOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-16-10(13)7-9(12)11-17(14,15)8-5-3-2-4-6-8/h2-6,9,11-12H,7H2,1H3.
What are the key properties of methyl 3-(benzenesulfonamido)-3-hydroxypropanoate?
methyl 3-(benzenesulfonamido)-3-hydroxypropanoate has a molecular weight of 259.28 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzenesulfonamido)-3-hydroxypropanoate is sourced from PubChem (CID 67140926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).