[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate

C35H38O6S — CID 10008518

IUPAC[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate
SMILESCC/C=C\COC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H38O6S/c1-4-5-12-25-39-26-33(41-42(36,37)34-23-17-28(2)18-24-34)27-40-35(29-13-8-6-9-14-29,30-15-10-7-11-16-30)31-19-21-32(38-3)22-20-31/h5-24,33H,4,25-27H2,1-3H3/b12-5-/t33-/m0/s1
InChIKeyKBGFSUHSRXURRN-KYWPKCELSA-N
MW586.75 g/mol
LogP7.07
Rot. Bonds15

About [(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate

[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate (PubChem CID 10008518) has the molecular formula C35H38O6S and a molecular weight of 586.75 g/mol. Its IUPAC name is [(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate
PubChem CID10008518
Molecular FormulaC35H38O6S
Molecular Weight586.75 g/mol
Exact Mass586.24
IUPAC Name[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate
SMILESCC/C=C\COC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H38O6S/c1-4-5-12-25-39-26-33(41-42(36,37)34-23-17-28(2)18-24-34)27-40-35(29-13-8-6-9-14-29,30-15-10-7-11-16-30)31-19-21-32(38-3)22-20-31/h5-24,33H,4,25-27H2,1-3H3/b12-5-/t33-/m0/s1
InChIKeyKBGFSUHSRXURRN-KYWPKCELSA-N
XLogP7.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.75
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 137498681
S-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] ethanethioate
CID 10097117
[1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate
CID 23238761
[(2R,3S,4S)-3,4-dihydroxy-1-oxo-5-trityloxypentan-2-yl] 4-methylbenzenesulfonate
CID 54236070
1-methoxy-4-[(4-methoxyphenyl)-[(2S)-2-methylbutoxy]-phenylmethyl]benzene
CID 166649952
[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-octadecoxypropan-2-yl]oxy-dimethylphosphane
CID 118667700
[(2R)-1-(4-methoxyphenoxy)-4-phenylmethoxybutan-2-yl] 4-methylbenzenesulfonate
CID 102214438
trityl 4-methoxybenzenesulfonate
CID 139948091
1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 68663211
S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(E)-3-phenylprop-2-enoxy]propan-2-yl] decanethioate
CID 135771688
[(2R,3R)-3-cyano-2-hydroxy-4-trityloxybutyl] 4-methylbenzenesulfonate
CID 10918441
1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate
CID 159505591

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate (CID 10008518) is [(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate is CC/C=C\COC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is KBGFSUHSRXURRN-KYWPKCELSA-N. The full InChI is InChI=1S/C35H38O6S/c1-4-5-12-25-39-26-33(41-42(36,37)34-23-17-28(2)18-24-34)27-40-35(29-13-8-6-9-14-29,30-15-10-7-11-16-30)31-19-21-32(38-3)22-20-31/h5-24,33H,4,25-27H2,1-3H3/b12-5-/t33-/m0/s1.
What are the key properties of [(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate?
[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 586.75 g/mol, XLogP of 7.07, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10008518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).