[(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate

C21H24O5S — CID 11825268

IUPAC[(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1ccc(COC[C@H]2C=C[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H24O5S/c1-16-3-11-21(12-4-16)27(22,23)26-15-19-8-7-18(19)14-25-13-17-5-9-20(24-2)10-6-17/h3-12,18-19H,13-15H2,1-2H3/t18-,19+/m1/s1
InChIKeyIPJZEDNLFVGQEJ-MOPGFXCFSA-N
MW388.49 g/mol
LogP3.73
Rot. Bonds9

About [(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate

[(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11825268) has the molecular formula C21H24O5S and a molecular weight of 388.49 g/mol. Its IUPAC name is [(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate
PubChem CID11825268
Molecular FormulaC21H24O5S
Molecular Weight388.49 g/mol
Exact Mass388.13
IUPAC Name[(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1ccc(COC[C@H]2C=C[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H24O5S/c1-16-3-11-21(12-4-16)27(22,23)26-15-19-8-7-18(19)14-25-13-17-5-9-20(24-2)10-6-17/h3-12,18-19H,13-15H2,1-2H3/t18-,19+/m1/s1
InChIKeyIPJZEDNLFVGQEJ-MOPGFXCFSA-N
XLogP3.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate
CID 134962077
[(2R,3R)-2-(2-ethoxyethoxy)-3-[(4-methoxyphenyl)methoxy]-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 101238588
4-[(4-methylphenyl)methoxy]but-2-ynyl 4-methylbenzenesulfonate
CID 58361962
[(2S,5R)-4-[(4-methoxyphenyl)methyl]-5-methylmorpholin-2-yl]methyl 4-methylbenzenesulfonate
CID 176925311
(4-methoxyphenyl)methyl 4-ethenylbenzenesulfonate
CID 86126985
2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate
CID 158521321
[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87769781
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate
CID 11234300
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 24748954
N-[(4R)-4-[(4-methoxyphenyl)methoxymethyl]-5-phenyl-3,4-dihydro-2H-pyran-6-yl]-N,4-dimethylbenzenesulfonamide
CID 134949991

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate (CID 11825268) is [(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate is COc1ccc(COC[C@H]2C=C[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is IPJZEDNLFVGQEJ-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H24O5S/c1-16-3-11-21(12-4-16)27(22,23)26-15-19-8-7-18(19)14-25-13-17-5-9-20(24-2)10-6-17/h3-12,18-19H,13-15H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of [(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate?
[(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 388.49 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11825268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).