methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]undec-2-enoate

C20H30O4S — CID 101247161

IUPACmethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]undec-2-enoate
SMILESCCCCCCCC/C=C(\CS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C20H30O4S/c1-4-5-6-7-8-9-10-11-18(20(21)24-3)16-25(22,23)19-14-12-17(2)13-15-19/h11-15H,4-10,16H2,1-3H3/b18-11+
InChIKeyIKJMODPHRMGFGP-WOJGMQOQSA-N
MW366.52 g/mol
LogP4.62
Rot. Bonds11

About methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]undec-2-enoate

methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]undec-2-enoate (PubChem CID 101247161) has the molecular formula C20H30O4S and a molecular weight of 366.52 g/mol. Its IUPAC name is methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]undec-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]undec-2-enoate
PubChem CID101247161
Molecular FormulaC20H30O4S
Molecular Weight366.52 g/mol
Exact Mass366.19
IUPAC Namemethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]undec-2-enoate
SMILESCCCCCCCC/C=C(\CS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C20H30O4S/c1-4-5-6-7-8-9-10-11-18(20(21)24-3)16-25(22,23)19-14-12-17(2)13-15-19/h11-15H,4-10,16H2,1-3H3/b18-11+
InChIKeyIKJMODPHRMGFGP-WOJGMQOQSA-N
XLogP4.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Methyl 2,5-dihydro-4-[[(4-methylphenyl)sulfonyl]oxy]-3-thiophenecarboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]undec-2-enoate?
The IUPAC name of methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]undec-2-enoate (CID 101247161) is methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]undec-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]undec-2-enoate?
The canonical SMILES for methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]undec-2-enoate is CCCCCCCC/C=C(\CS(=O)(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]undec-2-enoate?
The InChIKey is IKJMODPHRMGFGP-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H30O4S/c1-4-5-6-7-8-9-10-11-18(20(21)24-3)16-25(22,23)19-14-12-17(2)13-15-19/h11-15H,4-10,16H2,1-3H3/b18-11+.
What are the key properties of methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]undec-2-enoate?
methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]undec-2-enoate has a molecular weight of 366.52 g/mol, XLogP of 4.62, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]undec-2-enoate is sourced from PubChem (CID 101247161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).