methyl (E)-3-(2-dimethylsulfinamoyl-4-fluorophenyl)prop-2-enoate

C12H14FNO3S — CID 143919757

IUPACmethyl (E)-3-(2-dimethylsulfinamoyl-4-fluorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(F)cc1S(=O)N(C)C
InChIInChI=1S/C12H14FNO3S/c1-14(2)18(16)11-8-10(13)6-4-9(11)5-7-12(15)17-3/h4-8H,1-3H3/b7-5+
InChIKeyAUQPRJKXVNJJQI-FNORWQNLSA-N
MW271.31 g/mol
LogP1.60
Rot. Bonds4

About methyl (E)-3-(2-dimethylsulfinamoyl-4-fluorophenyl)prop-2-enoate

methyl (E)-3-(2-dimethylsulfinamoyl-4-fluorophenyl)prop-2-enoate (PubChem CID 143919757) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is methyl (E)-3-(2-dimethylsulfinamoyl-4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-dimethylsulfinamoyl-4-fluorophenyl)prop-2-enoate
PubChem CID143919757
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Namemethyl (E)-3-(2-dimethylsulfinamoyl-4-fluorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(F)cc1S(=O)N(C)C
InChIInChI=1S/C12H14FNO3S/c1-14(2)18(16)11-8-10(13)6-4-9(11)5-7-12(15)17-3/h4-8H,1-3H3/b7-5+
InChIKeyAUQPRJKXVNJJQI-FNORWQNLSA-N
XLogP1.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.60
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-(2-dimethylsulfinamoyl-4-fluorophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-dimethylsulfinamoyl-4-fluorophenyl)prop-2-enoate (CID 143919757) is methyl (E)-3-(2-dimethylsulfinamoyl-4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-dimethylsulfinamoyl-4-fluorophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-dimethylsulfinamoyl-4-fluorophenyl)prop-2-enoate is COC(=O)/C=C/c1ccc(F)cc1S(=O)N(C)C.
What is the InChIKey of methyl (E)-3-(2-dimethylsulfinamoyl-4-fluorophenyl)prop-2-enoate?
The InChIKey is AUQPRJKXVNJJQI-FNORWQNLSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-14(2)18(16)11-8-10(13)6-4-9(11)5-7-12(15)17-3/h4-8H,1-3H3/b7-5+.
What are the key properties of methyl (E)-3-(2-dimethylsulfinamoyl-4-fluorophenyl)prop-2-enoate?
methyl (E)-3-(2-dimethylsulfinamoyl-4-fluorophenyl)prop-2-enoate has a molecular weight of 271.31 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-dimethylsulfinamoyl-4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 143919757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).