3-phenylpropyl 4-(benzenesulfonyl)-2-methoxybutanoate

C20H24O5S — CID 91234404

IUPAC3-phenylpropyl 4-(benzenesulfonyl)-2-methoxybutanoate
SMILESCOC(CCS(=O)(=O)c1ccccc1)C(=O)OCCCc1ccccc1
InChIInChI=1S/C20H24O5S/c1-24-19(14-16-26(22,23)18-12-6-3-7-13-18)20(21)25-15-8-11-17-9-4-2-5-10-17/h2-7,9-10,12-13,19H,8,11,14-16H2,1H3
InChIKeyUGWHUJKPXGZJOK-UHFFFAOYSA-N
MW376.47 g/mol
LogP3.04
Rot. Bonds10

About 3-phenylpropyl 4-(benzenesulfonyl)-2-methoxybutanoate

3-phenylpropyl 4-(benzenesulfonyl)-2-methoxybutanoate (PubChem CID 91234404) has the molecular formula C20H24O5S and a molecular weight of 376.47 g/mol. Its IUPAC name is 3-phenylpropyl 4-(benzenesulfonyl)-2-methoxybutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-(benzenesulfonyl)-2-methoxybutanoate
PubChem CID91234404
Molecular FormulaC20H24O5S
Molecular Weight376.47 g/mol
Exact Mass376.13
IUPAC Name3-phenylpropyl 4-(benzenesulfonyl)-2-methoxybutanoate
SMILESCOC(CCS(=O)(=O)c1ccccc1)C(=O)OCCCc1ccccc1
InChIInChI=1S/C20H24O5S/c1-24-19(14-16-26(22,23)18-12-6-3-7-13-18)20(21)25-15-8-11-17-9-4-2-5-10-17/h2-7,9-10,12-13,19H,8,11,14-16H2,1H3
InChIKeyUGWHUJKPXGZJOK-UHFFFAOYSA-N
XLogP3.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 3-amino-2-methoxypropanoate
CID 114144556
methyl (2S)-2-(3-phenylpropoxy)propanoate
CID 103337960
methyl (2R)-2-(3-phenylpropoxy)propanoate
CID 103337959
3-phenylpropyl 2-heptylundecanoate
CID 129279131
(2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid
CID 141000752
tert-butyl 3-phenylpropyl carbonate
CID 24789021
3-phenylpropyl (2S)-2-(3-methylbutylsulfonylamino)-4-methylsulfanylbutanoate
CID 91337649
methyl 2,5-bis(benzenesulfonyl)pentanoate
CID 57236804
methyl (2R)-2-amino-5-phenylpentanoate;hydrochloride
CID 137346959
1-methoxy-4-(3-phenylpropylsulfonyl)benzene
CID 54270820
6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-(3-methoxy-5-oxohexyl)benzoic acid
CID 158816498
3-oxo-2-[2-[4-(2-phenylmethoxyethylsulfonyl)phenyl]ethyl]butanoic acid
CID 54421848

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-(benzenesulfonyl)-2-methoxybutanoate?
The IUPAC name of 3-phenylpropyl 4-(benzenesulfonyl)-2-methoxybutanoate (CID 91234404) is 3-phenylpropyl 4-(benzenesulfonyl)-2-methoxybutanoate.
What is the SMILES notation for 3-phenylpropyl 4-(benzenesulfonyl)-2-methoxybutanoate?
The canonical SMILES for 3-phenylpropyl 4-(benzenesulfonyl)-2-methoxybutanoate is COC(CCS(=O)(=O)c1ccccc1)C(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 4-(benzenesulfonyl)-2-methoxybutanoate?
The InChIKey is UGWHUJKPXGZJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5S/c1-24-19(14-16-26(22,23)18-12-6-3-7-13-18)20(21)25-15-8-11-17-9-4-2-5-10-17/h2-7,9-10,12-13,19H,8,11,14-16H2,1H3.
What are the key properties of 3-phenylpropyl 4-(benzenesulfonyl)-2-methoxybutanoate?
3-phenylpropyl 4-(benzenesulfonyl)-2-methoxybutanoate has a molecular weight of 376.47 g/mol, XLogP of 3.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-(benzenesulfonyl)-2-methoxybutanoate is sourced from PubChem (CID 91234404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).