methyl (5E)-5-[(4-methylphenyl)sulfonylmethylidene]nonanoate

C18H26O4S — CID 138974112

IUPACmethyl (5E)-5-[(4-methylphenyl)sulfonylmethylidene]nonanoate
SMILESCCCC/C(=C\S(=O)(=O)c1ccc(C)cc1)CCCC(=O)OC
InChIInChI=1S/C18H26O4S/c1-4-5-7-16(8-6-9-18(19)22-3)14-23(20,21)17-12-10-15(2)11-13-17/h10-14H,4-9H2,1-3H3/b16-14+
InChIKeyYCGPBMPHZLVUBK-JQIJEIRASA-N
MW338.47 g/mol
LogP4.19
Rot. Bonds9

About methyl (5E)-5-[(4-methylphenyl)sulfonylmethylidene]nonanoate

methyl (5E)-5-[(4-methylphenyl)sulfonylmethylidene]nonanoate (PubChem CID 138974112) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is methyl (5E)-5-[(4-methylphenyl)sulfonylmethylidene]nonanoate.

Molecular Properties

Compound Namemethyl (5E)-5-[(4-methylphenyl)sulfonylmethylidene]nonanoate
PubChem CID138974112
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Namemethyl (5E)-5-[(4-methylphenyl)sulfonylmethylidene]nonanoate
SMILESCCCC/C(=C\S(=O)(=O)c1ccc(C)cc1)CCCC(=O)OC
InChIInChI=1S/C18H26O4S/c1-4-5-7-16(8-6-9-18(19)22-3)14-23(20,21)17-12-10-15(2)11-13-17/h10-14H,4-9H2,1-3H3/b16-14+
InChIKeyYCGPBMPHZLVUBK-JQIJEIRASA-N
XLogP4.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-[(4-methylphenyl)sulfonylmethylidene]nonanoate?
The IUPAC name of methyl (5E)-5-[(4-methylphenyl)sulfonylmethylidene]nonanoate (CID 138974112) is methyl (5E)-5-[(4-methylphenyl)sulfonylmethylidene]nonanoate.
What is the SMILES notation for methyl (5E)-5-[(4-methylphenyl)sulfonylmethylidene]nonanoate?
The canonical SMILES for methyl (5E)-5-[(4-methylphenyl)sulfonylmethylidene]nonanoate is CCCC/C(=C\S(=O)(=O)c1ccc(C)cc1)CCCC(=O)OC.
What is the InChIKey of methyl (5E)-5-[(4-methylphenyl)sulfonylmethylidene]nonanoate?
The InChIKey is YCGPBMPHZLVUBK-JQIJEIRASA-N. The full InChI is InChI=1S/C18H26O4S/c1-4-5-7-16(8-6-9-18(19)22-3)14-23(20,21)17-12-10-15(2)11-13-17/h10-14H,4-9H2,1-3H3/b16-14+.
What are the key properties of methyl (5E)-5-[(4-methylphenyl)sulfonylmethylidene]nonanoate?
methyl (5E)-5-[(4-methylphenyl)sulfonylmethylidene]nonanoate has a molecular weight of 338.47 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-[(4-methylphenyl)sulfonylmethylidene]nonanoate is sourced from PubChem (CID 138974112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).