ethyl (E)-4-(6-chloronaphthalen-2-yl)sulfonylbut-2-enoate

C16H15ClO4S — CID 86589750

IUPACethyl (E)-4-(6-chloronaphthalen-2-yl)sulfonylbut-2-enoate
SMILESCCOC(=O)/C=C/CS(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C16H15ClO4S/c1-2-21-16(18)4-3-9-22(19,20)15-8-6-12-10-14(17)7-5-13(12)11-15/h3-8,10-11H,2,9H2,1H3/b4-3+
InChIKeyYMTUXHJFAQOLFG-ONEGZZNKSA-N
MW338.81 g/mol
LogP3.39
Rot. Bonds5

About ethyl (E)-4-(6-chloronaphthalen-2-yl)sulfonylbut-2-enoate

ethyl (E)-4-(6-chloronaphthalen-2-yl)sulfonylbut-2-enoate (PubChem CID 86589750) has the molecular formula C16H15ClO4S and a molecular weight of 338.81 g/mol. Its IUPAC name is ethyl (E)-4-(6-chloronaphthalen-2-yl)sulfonylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(6-chloronaphthalen-2-yl)sulfonylbut-2-enoate
PubChem CID86589750
Molecular FormulaC16H15ClO4S
Molecular Weight338.81 g/mol
Exact Mass338.04
IUPAC Nameethyl (E)-4-(6-chloronaphthalen-2-yl)sulfonylbut-2-enoate
SMILESCCOC(=O)/C=C/CS(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C16H15ClO4S/c1-2-21-16(18)4-3-9-22(19,20)15-8-6-12-10-14(17)7-5-13(12)11-15/h3-8,10-11H,2,9H2,1H3/b4-3+
InChIKeyYMTUXHJFAQOLFG-ONEGZZNKSA-N
XLogP3.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 53.39
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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Related Compounds

methyl 3-(6-chloronaphthalen-2-yl)sulfonylpropanoate
CID 11335965
ethyl 2-(6-chlorosulfonylnaphthalen-2-yl)oxyacetate
CID 25158140
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043
ethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate
CID 91051560
ethyl 3-[3-chloro-5-(methylsulfamoyl)phenyl]prop-2-enoate
CID 67059309
2-[(6-chloronaphthalen-2-yl)sulfonylamino]acetamide
CID 70140824
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl (E)-4-[(6-bromonaphthalen-2-yl)amino]but-2-enoate
CID 81259427
ethyl (E)-4-[(4-chlorophenyl)sulfonyl-(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate
CID 67369690
ethyl (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate
CID 66736934
ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
CID 86308026
ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 139488565

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(6-chloronaphthalen-2-yl)sulfonylbut-2-enoate?
The IUPAC name of ethyl (E)-4-(6-chloronaphthalen-2-yl)sulfonylbut-2-enoate (CID 86589750) is ethyl (E)-4-(6-chloronaphthalen-2-yl)sulfonylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(6-chloronaphthalen-2-yl)sulfonylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-(6-chloronaphthalen-2-yl)sulfonylbut-2-enoate is CCOC(=O)/C=C/CS(=O)(=O)c1ccc2cc(Cl)ccc2c1.
What is the InChIKey of ethyl (E)-4-(6-chloronaphthalen-2-yl)sulfonylbut-2-enoate?
The InChIKey is YMTUXHJFAQOLFG-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H15ClO4S/c1-2-21-16(18)4-3-9-22(19,20)15-8-6-12-10-14(17)7-5-13(12)11-15/h3-8,10-11H,2,9H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-(6-chloronaphthalen-2-yl)sulfonylbut-2-enoate?
ethyl (E)-4-(6-chloronaphthalen-2-yl)sulfonylbut-2-enoate has a molecular weight of 338.81 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(6-chloronaphthalen-2-yl)sulfonylbut-2-enoate is sourced from PubChem (CID 86589750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).