methyl (E)-2-(2,5-difluorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate

C12H13F2NO4S — CID 53337291

IUPACmethyl (E)-2-(2,5-difluorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate
SMILESCOC(=O)/C(=C\N(C)C)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C12H13F2NO4S/c1-15(2)7-11(12(16)19-3)20(17,18)10-6-8(13)4-5-9(10)14/h4-7H,1-3H3/b11-7+
InChIKeyNFTCLYQFKUPRBR-YRNVUSSQSA-N
MW305.30 g/mol
LogP1.31
Rot. Bonds4

About methyl (E)-2-(2,5-difluorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate

methyl (E)-2-(2,5-difluorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate (PubChem CID 53337291) has the molecular formula C12H13F2NO4S and a molecular weight of 305.30 g/mol. Its IUPAC name is methyl (E)-2-(2,5-difluorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(2,5-difluorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate
PubChem CID53337291
Molecular FormulaC12H13F2NO4S
Molecular Weight305.30 g/mol
Exact Mass305.05
IUPAC Namemethyl (E)-2-(2,5-difluorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate
SMILESCOC(=O)/C(=C\N(C)C)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C12H13F2NO4S/c1-15(2)7-11(12(16)19-3)20(17,18)10-6-8(13)4-5-9(10)14/h4-7H,1-3H3/b11-7+
InChIKeyNFTCLYQFKUPRBR-YRNVUSSQSA-N
XLogP1.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2-(2,5-difluorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate?
The IUPAC name of methyl (E)-2-(2,5-difluorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate (CID 53337291) is methyl (E)-2-(2,5-difluorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(2,5-difluorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-2-(2,5-difluorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate is COC(=O)/C(=C\N(C)C)S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of methyl (E)-2-(2,5-difluorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate?
The InChIKey is NFTCLYQFKUPRBR-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H13F2NO4S/c1-15(2)7-11(12(16)19-3)20(17,18)10-6-8(13)4-5-9(10)14/h4-7H,1-3H3/b11-7+.
What are the key properties of methyl (E)-2-(2,5-difluorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate?
methyl (E)-2-(2,5-difluorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate has a molecular weight of 305.30 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(2,5-difluorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 53337291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).