methyl (E)-3-(3-methoxyphenyl)sulfinylprop-2-enoate

C11H12O4S — CID 106435975

IUPACmethyl (E)-3-(3-methoxyphenyl)sulfinylprop-2-enoate
SMILESCOC(=O)/C=C/S(=O)c1cccc(OC)c1
InChIInChI=1S/C11H12O4S/c1-14-9-4-3-5-10(8-9)16(13)7-6-11(12)15-2/h3-8H,1-2H3/b7-6+
InChIKeyUOHGZEYTJCQAOE-VOTSOKGWSA-N
MW240.28 g/mol
LogP1.49
Rot. Bonds4

About methyl (E)-3-(3-methoxyphenyl)sulfinylprop-2-enoate

methyl (E)-3-(3-methoxyphenyl)sulfinylprop-2-enoate (PubChem CID 106435975) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is methyl (E)-3-(3-methoxyphenyl)sulfinylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-methoxyphenyl)sulfinylprop-2-enoate
PubChem CID106435975
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Namemethyl (E)-3-(3-methoxyphenyl)sulfinylprop-2-enoate
SMILESCOC(=O)/C=C/S(=O)c1cccc(OC)c1
InChIInChI=1S/C11H12O4S/c1-14-9-4-3-5-10(8-9)16(13)7-6-11(12)15-2/h3-8H,1-2H3/b7-6+
InChIKeyUOHGZEYTJCQAOE-VOTSOKGWSA-N
XLogP1.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.49
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 (E)-3-(benzenesulfinyl)prop-2-enoate
CID 11095882
methyl (E)-3-(3,4-dichlorophenyl)sulfinylprop-2-enoate
CID 106436088
methyl (E)-3-(4-bromophenyl)sulfinylprop-2-enoate
CID 106435991
methyl (E)-3-(4-propan-2-ylphenyl)sulfinylprop-2-enoate
CID 106435977
methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)prop-2-enoate
CID 106436113
methyl (E)-4-(3-methoxyanilino)but-2-enoate
CID 115032548
1-(3-methoxyphenyl)sulfinylbutan-2-one
CID 64640851
2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid
CID 64583525
methyl (E)-3-(5-methoxy-2-methylphenyl)prop-2-enoate
CID 13415110
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
ethane;(3-methoxyphenyl) methyl carbonate
CID 91439212
4-(3-methoxyphenyl)sulfinylbutanoic acid
CID 61304341

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-methoxyphenyl)sulfinylprop-2-enoate?
The IUPAC name of methyl (E)-3-(3-methoxyphenyl)sulfinylprop-2-enoate (CID 106435975) is methyl (E)-3-(3-methoxyphenyl)sulfinylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-methoxyphenyl)sulfinylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-methoxyphenyl)sulfinylprop-2-enoate is COC(=O)/C=C/S(=O)c1cccc(OC)c1.
What is the InChIKey of methyl (E)-3-(3-methoxyphenyl)sulfinylprop-2-enoate?
The InChIKey is UOHGZEYTJCQAOE-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H12O4S/c1-14-9-4-3-5-10(8-9)16(13)7-6-11(12)15-2/h3-8H,1-2H3/b7-6+.
What are the key properties of methyl (E)-3-(3-methoxyphenyl)sulfinylprop-2-enoate?
methyl (E)-3-(3-methoxyphenyl)sulfinylprop-2-enoate has a molecular weight of 240.28 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-methoxyphenyl)sulfinylprop-2-enoate is sourced from PubChem (CID 106435975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).