4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl methanesulfonate

C26H30O6S — CID 151825288

IUPAC4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl methanesulfonate
SMILESCOc1ccc(C(OCCC(C)OS(C)(=O)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H30O6S/c1-20(32-33(4,27)28)18-19-31-26(21-8-6-5-7-9-21,22-10-14-24(29-2)15-11-22)23-12-16-25(30-3)17-13-23/h5-17,20H,18-19H2,1-4H3
InChIKeySDMCOCUNSBKJOW-UHFFFAOYSA-N
MW470.59 g/mol
LogP4.77
Rot. Bonds11

About 4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl methanesulfonate

4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl methanesulfonate (PubChem CID 151825288) has the molecular formula C26H30O6S and a molecular weight of 470.59 g/mol. Its IUPAC name is 4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl methanesulfonate.

Molecular Properties

Compound Name4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl methanesulfonate
PubChem CID151825288
Molecular FormulaC26H30O6S
Molecular Weight470.59 g/mol
Exact Mass470.18
IUPAC Name4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl methanesulfonate
SMILESCOc1ccc(C(OCCC(C)OS(C)(=O)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H30O6S/c1-20(32-33(4,27)28)18-19-31-26(21-8-6-5-7-9-21,22-10-14-24(29-2)15-11-22)23-12-16-25(30-3)17-13-23/h5-17,20H,18-19H2,1-4H3
InChIKeySDMCOCUNSBKJOW-UHFFFAOYSA-N
XLogP4.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
3-[[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 58798161
2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethyl]butanedioic acid
CID 67765095
1-[bis(4-methoxyphenyl)-phenylmethoxy]nonan-3-ol
CID 143649283
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
1-methoxy-4-[(4-methoxyphenyl)-[(2S)-2-methylbutoxy]-phenylmethyl]benzene
CID 166649952
2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethanol
CID 57357526
2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 54065876
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
trityl 4-methoxybenzenesulfonate
CID 139948091
3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 135215394

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl methanesulfonate?
The IUPAC name of 4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl methanesulfonate (CID 151825288) is 4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl methanesulfonate.
What is the SMILES notation for 4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl methanesulfonate?
The canonical SMILES for 4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl methanesulfonate is COc1ccc(C(OCCC(C)OS(C)(=O)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl methanesulfonate?
The InChIKey is SDMCOCUNSBKJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O6S/c1-20(32-33(4,27)28)18-19-31-26(21-8-6-5-7-9-21,22-10-14-24(29-2)15-11-22)23-12-16-25(30-3)17-13-23/h5-17,20H,18-19H2,1-4H3.
What are the key properties of 4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl methanesulfonate?
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl methanesulfonate has a molecular weight of 470.59 g/mol, XLogP of 4.77, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl methanesulfonate is sourced from PubChem (CID 151825288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).