methyl (E)-8-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnon-3-enoate

C19H28O5S — CID 14019332

IUPACmethyl (E)-8-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnon-3-enoate
SMILESCOC(=O)C(/C=C(\C)CCCC(C)(C)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H28O5S/c1-14-8-10-16(11-9-14)25(22,23)17(18(20)24-5)13-15(2)7-6-12-19(3,4)21/h8-11,13,17,21H,6-7,12H2,1-5H3/b15-13+
InChIKeyQBWGUNYZXDDNLB-FYWRMAATSA-N
MW368.50 g/mol
LogP3.20
Rot. Bonds8

About methyl (E)-8-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnon-3-enoate

methyl (E)-8-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnon-3-enoate (PubChem CID 14019332) has the molecular formula C19H28O5S and a molecular weight of 368.50 g/mol. Its IUPAC name is methyl (E)-8-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnon-3-enoate.

Molecular Properties

Compound Namemethyl (E)-8-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnon-3-enoate
PubChem CID14019332
Molecular FormulaC19H28O5S
Molecular Weight368.50 g/mol
Exact Mass368.17
IUPAC Namemethyl (E)-8-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnon-3-enoate
SMILESCOC(=O)C(/C=C(\C)CCCC(C)(C)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H28O5S/c1-14-8-10-16(11-9-14)25(22,23)17(18(20)24-5)13-15(2)7-6-12-19(3,4)21/h8-11,13,17,21H,6-7,12H2,1-5H3/b15-13+
InChIKeyQBWGUNYZXDDNLB-FYWRMAATSA-N
XLogP3.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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2-[4-(Propane-2-sulfonyl)phenyl]acetic acid
CID 30545073
2-(4-(Ethanesulfonyl)phenyl)acetic acid
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2-Methyl-2-(4-phenylphenyl)sulfonylpropanoic acid
CID 515129
6-(4-Benzylphenyl)sulfonylhexanoic acid
CID 15667472
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CID 76102
2-(4-Tert-butylphenyl)sulfonylacetic acid
CID 275682
Methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 759357
2-(4-Phenylphenyl)sulfonylpropanoic acid
CID 515128
2-Methyl-3-[(4-methylphenyl)sulfonyl]-4-penten-2-ol
CID 13283434

Frequently Asked Questions

What is the IUPAC name of methyl (E)-8-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnon-3-enoate?
The IUPAC name of methyl (E)-8-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnon-3-enoate (CID 14019332) is methyl (E)-8-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnon-3-enoate.
What is the SMILES notation for methyl (E)-8-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnon-3-enoate?
The canonical SMILES for methyl (E)-8-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnon-3-enoate is COC(=O)C(/C=C(\C)CCCC(C)(C)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-8-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnon-3-enoate?
The InChIKey is QBWGUNYZXDDNLB-FYWRMAATSA-N. The full InChI is InChI=1S/C19H28O5S/c1-14-8-10-16(11-9-14)25(22,23)17(18(20)24-5)13-15(2)7-6-12-19(3,4)21/h8-11,13,17,21H,6-7,12H2,1-5H3/b15-13+.
What are the key properties of methyl (E)-8-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnon-3-enoate?
methyl (E)-8-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnon-3-enoate has a molecular weight of 368.50 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-8-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnon-3-enoate is sourced from PubChem (CID 14019332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).