methyl (E)-3-(4-bromophenyl)sulfinylprop-2-enoate

C10H9BrO3S — CID 106435991

IUPACmethyl (E)-3-(4-bromophenyl)sulfinylprop-2-enoate
SMILESCOC(=O)/C=C/S(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H9BrO3S/c1-14-10(12)6-7-15(13)9-4-2-8(11)3-5-9/h2-7H,1H3/b7-6+
InChIKeyPFUSWDPHOCWHCZ-VOTSOKGWSA-N
MW289.15 g/mol
LogP2.24
Rot. Bonds3

About methyl (E)-3-(4-bromophenyl)sulfinylprop-2-enoate

methyl (E)-3-(4-bromophenyl)sulfinylprop-2-enoate (PubChem CID 106435991) has the molecular formula C10H9BrO3S and a molecular weight of 289.15 g/mol. Its IUPAC name is methyl (E)-3-(4-bromophenyl)sulfinylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-bromophenyl)sulfinylprop-2-enoate
PubChem CID106435991
Molecular FormulaC10H9BrO3S
Molecular Weight289.15 g/mol
Exact Mass287.95
IUPAC Namemethyl (E)-3-(4-bromophenyl)sulfinylprop-2-enoate
SMILESCOC(=O)/C=C/S(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H9BrO3S/c1-14-10(12)6-7-15(13)9-4-2-8(11)3-5-9/h2-7H,1H3/b7-6+
InChIKeyPFUSWDPHOCWHCZ-VOTSOKGWSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.15
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-bromophenyl)sulfinylprop-2-enoate?
The IUPAC name of methyl (E)-3-(4-bromophenyl)sulfinylprop-2-enoate (CID 106435991) is methyl (E)-3-(4-bromophenyl)sulfinylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-bromophenyl)sulfinylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-bromophenyl)sulfinylprop-2-enoate is COC(=O)/C=C/S(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl (E)-3-(4-bromophenyl)sulfinylprop-2-enoate?
The InChIKey is PFUSWDPHOCWHCZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H9BrO3S/c1-14-10(12)6-7-15(13)9-4-2-8(11)3-5-9/h2-7H,1H3/b7-6+.
What are the key properties of methyl (E)-3-(4-bromophenyl)sulfinylprop-2-enoate?
methyl (E)-3-(4-bromophenyl)sulfinylprop-2-enoate has a molecular weight of 289.15 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-bromophenyl)sulfinylprop-2-enoate is sourced from PubChem (CID 106435991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).