methyl (E)-3-(benzenesulfinyl)prop-2-enoate

C10H10O3S — CID 11095882

IUPACmethyl (E)-3-(benzenesulfinyl)prop-2-enoate
SMILESCOC(=O)/C=C/S(=O)c1ccccc1
InChIInChI=1S/C10H10O3S/c1-13-10(11)7-8-14(12)9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
InChIKeyMQGITUJNEYSRAE-BQYQJAHWSA-N
MW210.25 g/mol
LogP1.48
Rot. Bonds3

About methyl (E)-3-(benzenesulfinyl)prop-2-enoate

methyl (E)-3-(benzenesulfinyl)prop-2-enoate (PubChem CID 11095882) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is methyl (E)-3-(benzenesulfinyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(benzenesulfinyl)prop-2-enoate
PubChem CID11095882
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Namemethyl (E)-3-(benzenesulfinyl)prop-2-enoate
SMILESCOC(=O)/C=C/S(=O)c1ccccc1
InChIInChI=1S/C10H10O3S/c1-13-10(11)7-8-14(12)9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
InChIKeyMQGITUJNEYSRAE-BQYQJAHWSA-N
XLogP1.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(4-bromophenyl)sulfinylprop-2-enoate
CID 106435991
methyl (E)-3-(3-methoxyphenyl)sulfinylprop-2-enoate
CID 106435975
methyl (E)-3-(4-propan-2-ylphenyl)sulfinylprop-2-enoate
CID 106435977
methyl (E)-3-(3,4-dichlorophenyl)sulfinylprop-2-enoate
CID 106436088
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)prop-2-enoate
CID 106436113
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
methyl (2E,7E)-8-(4-methylphenyl)sulfinylocta-2,7-dienoate
CID 102094986
methyl 3-phenoxyprop-2-enoate
CID 74041310
methyl (2Z,6E)-5,5-dimethyl-7-[(R)-(4-methylphenyl)sulfinyl]hepta-2,6-dienoate
CID 11426749
methyl (E)-3-chlorosulfinylprop-2-enoate
CID 100934693

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(benzenesulfinyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(benzenesulfinyl)prop-2-enoate (CID 11095882) is methyl (E)-3-(benzenesulfinyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(benzenesulfinyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(benzenesulfinyl)prop-2-enoate is COC(=O)/C=C/S(=O)c1ccccc1.
What is the InChIKey of methyl (E)-3-(benzenesulfinyl)prop-2-enoate?
The InChIKey is MQGITUJNEYSRAE-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H10O3S/c1-13-10(11)7-8-14(12)9-5-3-2-4-6-9/h2-8H,1H3/b8-7+.
What are the key properties of methyl (E)-3-(benzenesulfinyl)prop-2-enoate?
methyl (E)-3-(benzenesulfinyl)prop-2-enoate has a molecular weight of 210.25 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(benzenesulfinyl)prop-2-enoate is sourced from PubChem (CID 11095882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).