methyl 4-phenoxysulfonyl-2-phenylbutanoate

C17H18O5S — CID 134882214

IUPACmethyl 4-phenoxysulfonyl-2-phenylbutanoate
SMILESCOC(=O)C(CCS(=O)(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C17H18O5S/c1-21-17(18)16(14-8-4-2-5-9-14)12-13-23(19,20)22-15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3
InChIKeyRBVRCCKGJDTXBM-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.74
Rot. Bonds7

About methyl 4-phenoxysulfonyl-2-phenylbutanoate

methyl 4-phenoxysulfonyl-2-phenylbutanoate (PubChem CID 134882214) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is methyl 4-phenoxysulfonyl-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl 4-phenoxysulfonyl-2-phenylbutanoate
PubChem CID134882214
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Namemethyl 4-phenoxysulfonyl-2-phenylbutanoate
SMILESCOC(=O)C(CCS(=O)(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C17H18O5S/c1-21-17(18)16(14-8-4-2-5-9-14)12-13-23(19,20)22-15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3
InChIKeyRBVRCCKGJDTXBM-UHFFFAOYSA-N
XLogP2.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-2-phenylbutanoate;hydrochloride
CID 66905089
methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl 2-phenylheptanoate
CID 143443478
diphenyl ethane-1,2-disulfonate
CID 4219954
methyl 2-(4-phenoxyphenyl)butanoate
CID 141066175
methyl 6-oxo-2,5-diphenylhexanoate
CID 175142316
methyl 4-amino-2-phenylpentanoate
CID 57041145
methyl 3-methylsulfinyl-2-phenylpropanoate
CID 64559431
sodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate
CID 174053492
methyl 3-[ethyl(methyl)amino]-2-phenylpropanoate
CID 64567687
methyl 5-oxo-2,7-diphenylheptanoate
CID 177492008

Frequently Asked Questions

What is the IUPAC name of methyl 4-phenoxysulfonyl-2-phenylbutanoate?
The IUPAC name of methyl 4-phenoxysulfonyl-2-phenylbutanoate (CID 134882214) is methyl 4-phenoxysulfonyl-2-phenylbutanoate.
What is the SMILES notation for methyl 4-phenoxysulfonyl-2-phenylbutanoate?
The canonical SMILES for methyl 4-phenoxysulfonyl-2-phenylbutanoate is COC(=O)C(CCS(=O)(=O)Oc1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-phenoxysulfonyl-2-phenylbutanoate?
The InChIKey is RBVRCCKGJDTXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-21-17(18)16(14-8-4-2-5-9-14)12-13-23(19,20)22-15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3.
What are the key properties of methyl 4-phenoxysulfonyl-2-phenylbutanoate?
methyl 4-phenoxysulfonyl-2-phenylbutanoate has a molecular weight of 334.39 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenoxysulfonyl-2-phenylbutanoate is sourced from PubChem (CID 134882214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).