propyl 3-[2-(benzenesulfonyl)phenoxy]-2-hydroxyprop-2-enoate

C18H18O6S — CID 175463724

IUPACpropyl 3-[2-(benzenesulfonyl)phenoxy]-2-hydroxyprop-2-enoate
SMILESCCCOC(=O)C(O)=COc1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O6S/c1-2-12-23-18(20)15(19)13-24-16-10-6-7-11-17(16)25(21,22)14-8-4-3-5-9-14/h3-11,13,19H,2,12H2,1H3
InChIKeyFGHICTPPYQQXIK-UHFFFAOYSA-N
MW362.40 g/mol
LogP3.25
Rot. Bonds7

About propyl 3-[2-(benzenesulfonyl)phenoxy]-2-hydroxyprop-2-enoate

propyl 3-[2-(benzenesulfonyl)phenoxy]-2-hydroxyprop-2-enoate (PubChem CID 175463724) has the molecular formula C18H18O6S and a molecular weight of 362.40 g/mol. Its IUPAC name is propyl 3-[2-(benzenesulfonyl)phenoxy]-2-hydroxyprop-2-enoate.

Molecular Properties

Compound Namepropyl 3-[2-(benzenesulfonyl)phenoxy]-2-hydroxyprop-2-enoate
PubChem CID175463724
Molecular FormulaC18H18O6S
Molecular Weight362.40 g/mol
Exact Mass362.08
IUPAC Namepropyl 3-[2-(benzenesulfonyl)phenoxy]-2-hydroxyprop-2-enoate
SMILESCCCOC(=O)C(O)=COc1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O6S/c1-2-12-23-18(20)15(19)13-24-16-10-6-7-11-17(16)25(21,22)14-8-4-3-5-9-14/h3-11,13,19H,2,12H2,1H3
InChIKeyFGHICTPPYQQXIK-UHFFFAOYSA-N
XLogP3.25
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propyl 3-[2-(benzenesulfonyl)phenoxy]-2-hydroxyprop-2-enoate?
The IUPAC name of propyl 3-[2-(benzenesulfonyl)phenoxy]-2-hydroxyprop-2-enoate (CID 175463724) is propyl 3-[2-(benzenesulfonyl)phenoxy]-2-hydroxyprop-2-enoate.
What is the SMILES notation for propyl 3-[2-(benzenesulfonyl)phenoxy]-2-hydroxyprop-2-enoate?
The canonical SMILES for propyl 3-[2-(benzenesulfonyl)phenoxy]-2-hydroxyprop-2-enoate is CCCOC(=O)C(O)=COc1ccccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of propyl 3-[2-(benzenesulfonyl)phenoxy]-2-hydroxyprop-2-enoate?
The InChIKey is FGHICTPPYQQXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6S/c1-2-12-23-18(20)15(19)13-24-16-10-6-7-11-17(16)25(21,22)14-8-4-3-5-9-14/h3-11,13,19H,2,12H2,1H3.
What are the key properties of propyl 3-[2-(benzenesulfonyl)phenoxy]-2-hydroxyprop-2-enoate?
propyl 3-[2-(benzenesulfonyl)phenoxy]-2-hydroxyprop-2-enoate has a molecular weight of 362.40 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[2-(benzenesulfonyl)phenoxy]-2-hydroxyprop-2-enoate is sourced from PubChem (CID 175463724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).