tert-butyl 4-(hydroxymethyl)-3-(4-methylphenyl)sulfonylpent-4-enoate

C17H24O5S — CID 11013243

IUPACtert-butyl 4-(hydroxymethyl)-3-(4-methylphenyl)sulfonylpent-4-enoate
SMILESC=C(CO)C(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O5S/c1-12-6-8-14(9-7-12)23(20,21)15(13(2)11-18)10-16(19)22-17(3,4)5/h6-9,15,18H,2,10-11H2,1,3-5H3
InChIKeyDPHDHBQWSQQRGC-UHFFFAOYSA-N
MW340.44 g/mol
LogP2.42
Rot. Bonds6

About tert-butyl 4-(hydroxymethyl)-3-(4-methylphenyl)sulfonylpent-4-enoate

tert-butyl 4-(hydroxymethyl)-3-(4-methylphenyl)sulfonylpent-4-enoate (PubChem CID 11013243) has the molecular formula C17H24O5S and a molecular weight of 340.44 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)-3-(4-methylphenyl)sulfonylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)-3-(4-methylphenyl)sulfonylpent-4-enoate
PubChem CID11013243
Molecular FormulaC17H24O5S
Molecular Weight340.44 g/mol
Exact Mass340.13
IUPAC Nametert-butyl 4-(hydroxymethyl)-3-(4-methylphenyl)sulfonylpent-4-enoate
SMILESC=C(CO)C(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O5S/c1-12-6-8-14(9-7-12)23(20,21)15(13(2)11-18)10-16(19)22-17(3,4)5/h6-9,15,18H,2,10-11H2,1,3-5H3
InChIKeyDPHDHBQWSQQRGC-UHFFFAOYSA-N
XLogP2.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.42
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

Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
Tert-butyl 6-hydroxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoate
CID 156213025
Ethyl 2-[(4-methylphenyl)sulfonyl]octanoate
CID 14567856
ethyl (1R,2S,3R)-2-methyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 12170679
Ethyl 2-(4-methylphenyl)sulfonylbutanoate
CID 13172877
methyl (3E)-7-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnona-3,8-dienoate
CID 14019331
methyl (E)-8-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnon-3-enoate
CID 14019332
methyl (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate
CID 134855441
ethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate
CID 134971478
Cyclobutanecarboxylic acid, 1-((4-methylphenyl)sulfonyl)-, ethyl ester
CID 93549
5-Heptenoic acid, 6-methyl-4-[(4-methylphenyl) sulfonyl]
CID 588041
methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2S)-1-hydroxy-4-(4-methylphenyl)sulfonylbutan-2-yl]oxypropanoate
CID 10765081

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)-3-(4-methylphenyl)sulfonylpent-4-enoate?
The IUPAC name of tert-butyl 4-(hydroxymethyl)-3-(4-methylphenyl)sulfonylpent-4-enoate (CID 11013243) is tert-butyl 4-(hydroxymethyl)-3-(4-methylphenyl)sulfonylpent-4-enoate.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)-3-(4-methylphenyl)sulfonylpent-4-enoate?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)-3-(4-methylphenyl)sulfonylpent-4-enoate is C=C(CO)C(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)-3-(4-methylphenyl)sulfonylpent-4-enoate?
The InChIKey is DPHDHBQWSQQRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5S/c1-12-6-8-14(9-7-12)23(20,21)15(13(2)11-18)10-16(19)22-17(3,4)5/h6-9,15,18H,2,10-11H2,1,3-5H3.
What are the key properties of tert-butyl 4-(hydroxymethyl)-3-(4-methylphenyl)sulfonylpent-4-enoate?
tert-butyl 4-(hydroxymethyl)-3-(4-methylphenyl)sulfonylpent-4-enoate has a molecular weight of 340.44 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethyl)-3-(4-methylphenyl)sulfonylpent-4-enoate is sourced from PubChem (CID 11013243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).