ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate

C17H22O5S — CID 11336677

IUPACethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate
SMILESCC#CCOc1ccc(S(=O)(=O)C(C(=O)OCC)C(C)C)cc1
InChIInChI=1S/C17H22O5S/c1-5-7-12-22-14-8-10-15(11-9-14)23(19,20)16(13(3)4)17(18)21-6-2/h8-11,13,16H,6,12H2,1-4H3
InChIKeyGIGPOKYTUDTDFD-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.45
Rot. Bonds7

About ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate

ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate (PubChem CID 11336677) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate
PubChem CID11336677
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Nameethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate
SMILESCC#CCOc1ccc(S(=O)(=O)C(C(=O)OCC)C(C)C)cc1
InChIInChI=1S/C17H22O5S/c1-5-7-12-22-14-8-10-15(11-9-14)23(19,20)16(13(3)4)17(18)21-6-2/h8-11,13,16H,6,12H2,1-4H3
InChIKeyGIGPOKYTUDTDFD-UHFFFAOYSA-N
XLogP2.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate?
The IUPAC name of ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate (CID 11336677) is ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate?
The canonical SMILES for ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate is CC#CCOc1ccc(S(=O)(=O)C(C(=O)OCC)C(C)C)cc1.
What is the InChIKey of ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate?
The InChIKey is GIGPOKYTUDTDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5S/c1-5-7-12-22-14-8-10-15(11-9-14)23(19,20)16(13(3)4)17(18)21-6-2/h8-11,13,16H,6,12H2,1-4H3.
What are the key properties of ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate?
ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate has a molecular weight of 338.43 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate is sourced from PubChem (CID 11336677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).