methyl (E,4S)-4-methyl-5-(4-methylphenyl)sulfonyl-4-(oxan-2-yloxy)pent-2-enoate

C19H26O6S — CID 134886786

IUPACmethyl (E,4S)-4-methyl-5-(4-methylphenyl)sulfonyl-4-(oxan-2-yloxy)pent-2-enoate
SMILESCOC(=O)/C=C/[C@@](C)(CS(=O)(=O)c1ccc(C)cc1)OC1CCCCO1
InChIInChI=1S/C19H26O6S/c1-15-7-9-16(10-8-15)26(21,22)14-19(2,12-11-17(20)23-3)25-18-6-4-5-13-24-18/h7-12,18H,4-6,13-14H2,1-3H3/b12-11+/t18?,19-/m0/s1
InChIKeyXPRUTJMXTXEAER-OVSRRAAISA-N
MW382.48 g/mol
LogP2.80
Rot. Bonds7

About methyl (E,4S)-4-methyl-5-(4-methylphenyl)sulfonyl-4-(oxan-2-yloxy)pent-2-enoate

methyl (E,4S)-4-methyl-5-(4-methylphenyl)sulfonyl-4-(oxan-2-yloxy)pent-2-enoate (PubChem CID 134886786) has the molecular formula C19H26O6S and a molecular weight of 382.48 g/mol. Its IUPAC name is methyl (E,4S)-4-methyl-5-(4-methylphenyl)sulfonyl-4-(oxan-2-yloxy)pent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-methyl-5-(4-methylphenyl)sulfonyl-4-(oxan-2-yloxy)pent-2-enoate
PubChem CID134886786
Molecular FormulaC19H26O6S
Molecular Weight382.48 g/mol
Exact Mass382.15
IUPAC Namemethyl (E,4S)-4-methyl-5-(4-methylphenyl)sulfonyl-4-(oxan-2-yloxy)pent-2-enoate
SMILESCOC(=O)/C=C/[C@@](C)(CS(=O)(=O)c1ccc(C)cc1)OC1CCCCO1
InChIInChI=1S/C19H26O6S/c1-15-7-9-16(10-8-15)26(21,22)14-19(2,12-11-17(20)23-3)25-18-6-4-5-13-24-18/h7-12,18H,4-6,13-14H2,1-3H3/b12-11+/t18?,19-/m0/s1
InChIKeyXPRUTJMXTXEAER-OVSRRAAISA-N
XLogP2.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 15111999
ethyl (E)-4,4-dimethoxy-2-(4-methylphenyl)sulfonylpent-2-enoate
CID 14196359
ethyl (Z)-2-fluoro-4-(4-methylphenyl)sulfonyl-4-phenylbut-2-enoate
CID 168868141
Butyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 21636809
ethyl (E)-3-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]sulfonylphenyl]prop-2-enoate
CID 10645461
tert-butyl (E)-4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate
CID 11728327
methyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienoate
CID 13265407
2-[5-(4-Methylphenyl)sulfonyl-5-methylsulfanylpentoxy]oxane
CID 13433561
[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
CID 15614577
ethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate
CID 71566919
Tert-butyl 4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate
CID 73075806
methyl (E)-4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate
CID 102573431

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-4-methyl-5-(4-methylphenyl)sulfonyl-4-(oxan-2-yloxy)pent-2-enoate?
The IUPAC name of methyl (E,4S)-4-methyl-5-(4-methylphenyl)sulfonyl-4-(oxan-2-yloxy)pent-2-enoate (CID 134886786) is methyl (E,4S)-4-methyl-5-(4-methylphenyl)sulfonyl-4-(oxan-2-yloxy)pent-2-enoate.
What is the SMILES notation for methyl (E,4S)-4-methyl-5-(4-methylphenyl)sulfonyl-4-(oxan-2-yloxy)pent-2-enoate?
The canonical SMILES for methyl (E,4S)-4-methyl-5-(4-methylphenyl)sulfonyl-4-(oxan-2-yloxy)pent-2-enoate is COC(=O)/C=C/[C@@](C)(CS(=O)(=O)c1ccc(C)cc1)OC1CCCCO1.
What is the InChIKey of methyl (E,4S)-4-methyl-5-(4-methylphenyl)sulfonyl-4-(oxan-2-yloxy)pent-2-enoate?
The InChIKey is XPRUTJMXTXEAER-OVSRRAAISA-N. The full InChI is InChI=1S/C19H26O6S/c1-15-7-9-16(10-8-15)26(21,22)14-19(2,12-11-17(20)23-3)25-18-6-4-5-13-24-18/h7-12,18H,4-6,13-14H2,1-3H3/b12-11+/t18?,19-/m0/s1.
What are the key properties of methyl (E,4S)-4-methyl-5-(4-methylphenyl)sulfonyl-4-(oxan-2-yloxy)pent-2-enoate?
methyl (E,4S)-4-methyl-5-(4-methylphenyl)sulfonyl-4-(oxan-2-yloxy)pent-2-enoate has a molecular weight of 382.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-methyl-5-(4-methylphenyl)sulfonyl-4-(oxan-2-yloxy)pent-2-enoate is sourced from PubChem (CID 134886786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).