[(2R)-1-(4-methoxyphenoxy)-4-phenylmethoxybutan-2-yl] 4-methylbenzenesulfonate

C25H28O6S — CID 102214438

IUPAC[(2R)-1-(4-methoxyphenoxy)-4-phenylmethoxybutan-2-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(OC[C@@H](CCOCc2ccccc2)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H28O6S/c1-20-8-14-25(15-9-20)32(26,27)31-24(16-17-29-18-21-6-4-3-5-7-21)19-30-23-12-10-22(28-2)11-13-23/h3-15,24H,16-19H2,1-2H3/t24-/m1/s1
InChIKeyUTYSKNPJSDLCOO-XMMPIXPASA-N
MW456.56 g/mol
LogP4.76
Rot. Bonds12

About [(2R)-1-(4-methoxyphenoxy)-4-phenylmethoxybutan-2-yl] 4-methylbenzenesulfonate

[(2R)-1-(4-methoxyphenoxy)-4-phenylmethoxybutan-2-yl] 4-methylbenzenesulfonate (PubChem CID 102214438) has the molecular formula C25H28O6S and a molecular weight of 456.56 g/mol. Its IUPAC name is [(2R)-1-(4-methoxyphenoxy)-4-phenylmethoxybutan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-1-(4-methoxyphenoxy)-4-phenylmethoxybutan-2-yl] 4-methylbenzenesulfonate
PubChem CID102214438
Molecular FormulaC25H28O6S
Molecular Weight456.56 g/mol
Exact Mass456.16
IUPAC Name[(2R)-1-(4-methoxyphenoxy)-4-phenylmethoxybutan-2-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(OC[C@@H](CCOCc2ccccc2)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H28O6S/c1-20-8-14-25(15-9-20)32(26,27)31-24(16-17-29-18-21-6-4-3-5-7-21)19-30-23-12-10-22(28-2)11-13-23/h3-15,24H,16-19H2,1-2H3/t24-/m1/s1
InChIKeyUTYSKNPJSDLCOO-XMMPIXPASA-N
XLogP4.76
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
[(2S,4S,5S)-1-[4-[(2S,4S,5S)-4,5-dihydroxy-2-(4-methylphenyl)sulfonyloxydecoxy]phenoxy]-4,5-dihydroxydecan-2-yl] 4-methylbenzenesulfonate
CID 10795411
(4-cyano-4-phenyl-1-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate;ethane
CID 91071012
[(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate
CID 71733858
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763
lithium [(2S)-1-(2-bromobenzene-6-id-1-yl)-3-phenylmethoxypropan-2-yl] 4-methylbenzenesulfonate
CID 155415119
[2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate
CID 10645035
[(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate
CID 11825268
azane;(1R)-1-(4-methoxyphenyl)-3-phenylmethoxypropan-1-amine
CID 69422231
[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 10008518
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
[(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate
CID 134962077

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methoxyphenoxy)-4-phenylmethoxybutan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-1-(4-methoxyphenoxy)-4-phenylmethoxybutan-2-yl] 4-methylbenzenesulfonate (CID 102214438) is [(2R)-1-(4-methoxyphenoxy)-4-phenylmethoxybutan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-1-(4-methoxyphenoxy)-4-phenylmethoxybutan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-1-(4-methoxyphenoxy)-4-phenylmethoxybutan-2-yl] 4-methylbenzenesulfonate is COc1ccc(OC[C@@H](CCOCc2ccccc2)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R)-1-(4-methoxyphenoxy)-4-phenylmethoxybutan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is UTYSKNPJSDLCOO-XMMPIXPASA-N. The full InChI is InChI=1S/C25H28O6S/c1-20-8-14-25(15-9-20)32(26,27)31-24(16-17-29-18-21-6-4-3-5-7-21)19-30-23-12-10-22(28-2)11-13-23/h3-15,24H,16-19H2,1-2H3/t24-/m1/s1.
What are the key properties of [(2R)-1-(4-methoxyphenoxy)-4-phenylmethoxybutan-2-yl] 4-methylbenzenesulfonate?
[(2R)-1-(4-methoxyphenoxy)-4-phenylmethoxybutan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 456.56 g/mol, XLogP of 4.76, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methoxyphenoxy)-4-phenylmethoxybutan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102214438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).