methyl (E)-3-fluoro-4-[(R)-(4-methylphenyl)sulfinyl]but-2-enoate

C12H13FO3S — CID 71812511

IUPACmethyl (E)-3-fluoro-4-[(R)-(4-methylphenyl)sulfinyl]but-2-enoate
SMILESCOC(=O)/C=C(/F)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C12H13FO3S/c1-9-3-5-11(6-4-9)17(15)8-10(13)7-12(14)16-2/h3-7H,8H2,1-2H3/b10-7+/t17-/m1/s1
InChIKeyMPXWQZDCLBYINR-PYUISTEWSA-N
MW256.30 g/mol
LogP2.13
Rot. Bonds4

About methyl (E)-3-fluoro-4-[(R)-(4-methylphenyl)sulfinyl]but-2-enoate

methyl (E)-3-fluoro-4-[(R)-(4-methylphenyl)sulfinyl]but-2-enoate (PubChem CID 71812511) has the molecular formula C12H13FO3S and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl (E)-3-fluoro-4-[(R)-(4-methylphenyl)sulfinyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-fluoro-4-[(R)-(4-methylphenyl)sulfinyl]but-2-enoate
PubChem CID71812511
Molecular FormulaC12H13FO3S
Molecular Weight256.30 g/mol
Exact Mass256.06
IUPAC Namemethyl (E)-3-fluoro-4-[(R)-(4-methylphenyl)sulfinyl]but-2-enoate
SMILESCOC(=O)/C=C(/F)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C12H13FO3S/c1-9-3-5-11(6-4-9)17(15)8-10(13)7-12(14)16-2/h3-7H,8H2,1-2H3/b10-7+/t17-/m1/s1
InChIKeyMPXWQZDCLBYINR-PYUISTEWSA-N
XLogP2.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.13
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 (4-methylbenzene-1-sulfonyl)acetate
CID 39660
Methyl 3-[(4-methylphenyl)sulfonyl]acrylate
CID 832397
methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 14112892
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
Methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 759357
Methyl 2,5-dihydro-4-[[(4-methylphenyl)sulfonyl]oxy]-3-thiophenecarboxylate
CID 2820768
methyl (2E)-3-[4-(chlorosulfonyl)phenyl]prop-2-enoate
CID 47002168
butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 15111999
tert-butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 49843703
Methyl (2E)-3-[4-(methylsulfanyl)phenyl]prop-2-enoate
CID 12388112
Acetic acid, 2-(p-tolyl)sulfinyl-
CID 12214508
Ethyl 2-(4-methylphenyl)sulfonylprop-2-enoate
CID 10753435

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-fluoro-4-[(R)-(4-methylphenyl)sulfinyl]but-2-enoate?
The IUPAC name of methyl (E)-3-fluoro-4-[(R)-(4-methylphenyl)sulfinyl]but-2-enoate (CID 71812511) is methyl (E)-3-fluoro-4-[(R)-(4-methylphenyl)sulfinyl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-fluoro-4-[(R)-(4-methylphenyl)sulfinyl]but-2-enoate?
The canonical SMILES for methyl (E)-3-fluoro-4-[(R)-(4-methylphenyl)sulfinyl]but-2-enoate is COC(=O)/C=C(/F)C[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-fluoro-4-[(R)-(4-methylphenyl)sulfinyl]but-2-enoate?
The InChIKey is MPXWQZDCLBYINR-PYUISTEWSA-N. The full InChI is InChI=1S/C12H13FO3S/c1-9-3-5-11(6-4-9)17(15)8-10(13)7-12(14)16-2/h3-7H,8H2,1-2H3/b10-7+/t17-/m1/s1.
What are the key properties of methyl (E)-3-fluoro-4-[(R)-(4-methylphenyl)sulfinyl]but-2-enoate?
methyl (E)-3-fluoro-4-[(R)-(4-methylphenyl)sulfinyl]but-2-enoate has a molecular weight of 256.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-fluoro-4-[(R)-(4-methylphenyl)sulfinyl]but-2-enoate is sourced from PubChem (CID 71812511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).