ethyl 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoate

C20H24O4S — CID 139679693

IUPACethyl 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoate
SMILESCCOC(=O)C(=Cc1cccc2ccccc12)CS(=O)(=O)C(C)CC
InChIInChI=1S/C20H24O4S/c1-4-15(3)25(22,23)14-18(20(21)24-5-2)13-17-11-8-10-16-9-6-7-12-19(16)17/h6-13,15H,4-5,14H2,1-3H3
InChIKeyKQYZNBQLLBFFAL-UHFFFAOYSA-N
MW360.48 g/mol
LogP4.00
Rot. Bonds7

About ethyl 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoate

ethyl 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoate (PubChem CID 139679693) has the molecular formula C20H24O4S and a molecular weight of 360.48 g/mol. Its IUPAC name is ethyl 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoate
PubChem CID139679693
Molecular FormulaC20H24O4S
Molecular Weight360.48 g/mol
Exact Mass360.14
IUPAC Nameethyl 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoate
SMILESCCOC(=O)C(=Cc1cccc2ccccc12)CS(=O)(=O)C(C)CC
InChIInChI=1S/C20H24O4S/c1-4-15(3)25(22,23)14-18(20(21)24-5-2)13-17-11-8-10-16-9-6-7-12-19(16)17/h6-13,15H,4-5,14H2,1-3H3
InChIKeyKQYZNBQLLBFFAL-UHFFFAOYSA-N
XLogP4.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoate?
The IUPAC name of ethyl 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoate (CID 139679693) is ethyl 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoate.
What is the SMILES notation for ethyl 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoate?
The canonical SMILES for ethyl 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoate is CCOC(=O)C(=Cc1cccc2ccccc12)CS(=O)(=O)C(C)CC.
What is the InChIKey of ethyl 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoate?
The InChIKey is KQYZNBQLLBFFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4S/c1-4-15(3)25(22,23)14-18(20(21)24-5-2)13-17-11-8-10-16-9-6-7-12-19(16)17/h6-13,15H,4-5,14H2,1-3H3.
What are the key properties of ethyl 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoate?
ethyl 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoate has a molecular weight of 360.48 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoate is sourced from PubChem (CID 139679693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).