1-O-benzyl 4-O-methyl (E)-2-[(S)-(4-methylphenyl)sulfinyl]but-2-enedioate

C19H18O5S — CID 11142885

IUPAC1-O-benzyl 4-O-methyl (E)-2-[(S)-(4-methylphenyl)sulfinyl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OCc1ccccc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C19H18O5S/c1-14-8-10-16(11-9-14)25(22)17(12-18(20)23-2)19(21)24-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b17-12+/t25-/m0/s1
InChIKeyRUXNBYQSLGWDEN-GCTXXEFPSA-N
MW358.42 g/mol
LogP2.90
Rot. Bonds6

About 1-O-benzyl 4-O-methyl (E)-2-[(S)-(4-methylphenyl)sulfinyl]but-2-enedioate

1-O-benzyl 4-O-methyl (E)-2-[(S)-(4-methylphenyl)sulfinyl]but-2-enedioate (PubChem CID 11142885) has the molecular formula C19H18O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-O-benzyl 4-O-methyl (E)-2-[(S)-(4-methylphenyl)sulfinyl]but-2-enedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-methyl (E)-2-[(S)-(4-methylphenyl)sulfinyl]but-2-enedioate
PubChem CID11142885
Molecular FormulaC19H18O5S
Molecular Weight358.42 g/mol
Exact Mass358.09
IUPAC Name1-O-benzyl 4-O-methyl (E)-2-[(S)-(4-methylphenyl)sulfinyl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OCc1ccccc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C19H18O5S/c1-14-8-10-16(11-9-14)25(22)17(12-18(20)23-2)19(21)24-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b17-12+/t25-/m0/s1
InChIKeyRUXNBYQSLGWDEN-GCTXXEFPSA-N
XLogP2.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.90
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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Related Compounds

Rofecoxib
CID 5090
Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(4-Methanesulfonyl-phenyl)-5,5-dimethyl-3-phenylsulfanyl-5H-furan-2-one
CID 10199429
3-(4-(111C)methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
CID 59738823
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
Dimethyl 4,4'-sulphonyldibenzoate
CID 77583
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
Benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1310026
(2,5-Dimethylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24980822
ethyl (2E,4Z)-5-hydroxy-5-phenyl-2-phenylsulfanylpenta-2,4-dienoate
CID 54733812
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one
CID 9948196

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-methyl (E)-2-[(S)-(4-methylphenyl)sulfinyl]but-2-enedioate?
The IUPAC name of 1-O-benzyl 4-O-methyl (E)-2-[(S)-(4-methylphenyl)sulfinyl]but-2-enedioate (CID 11142885) is 1-O-benzyl 4-O-methyl (E)-2-[(S)-(4-methylphenyl)sulfinyl]but-2-enedioate.
What is the SMILES notation for 1-O-benzyl 4-O-methyl (E)-2-[(S)-(4-methylphenyl)sulfinyl]but-2-enedioate?
The canonical SMILES for 1-O-benzyl 4-O-methyl (E)-2-[(S)-(4-methylphenyl)sulfinyl]but-2-enedioate is COC(=O)/C=C(\C(=O)OCc1ccccc1)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of 1-O-benzyl 4-O-methyl (E)-2-[(S)-(4-methylphenyl)sulfinyl]but-2-enedioate?
The InChIKey is RUXNBYQSLGWDEN-GCTXXEFPSA-N. The full InChI is InChI=1S/C19H18O5S/c1-14-8-10-16(11-9-14)25(22)17(12-18(20)23-2)19(21)24-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b17-12+/t25-/m0/s1.
What are the key properties of 1-O-benzyl 4-O-methyl (E)-2-[(S)-(4-methylphenyl)sulfinyl]but-2-enedioate?
1-O-benzyl 4-O-methyl (E)-2-[(S)-(4-methylphenyl)sulfinyl]but-2-enedioate has a molecular weight of 358.42 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-methyl (E)-2-[(S)-(4-methylphenyl)sulfinyl]but-2-enedioate is sourced from PubChem (CID 11142885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).