2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate

C30H30O5S — CID 139768763

IUPAC2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccc(OCCc3ccc(OCc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C30H30O5S/c1-24-7-17-30(18-8-24)36(31,32)35-22-20-26-9-13-28(14-10-26)33-21-19-25-11-15-29(16-12-25)34-23-27-5-3-2-4-6-27/h2-18H,19-23H2,1H3
InChIKeyMWIHGFXFJLMZQL-UHFFFAOYSA-N
MW502.63 g/mol
LogP6.14
Rot. Bonds12

About 2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate

2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate (PubChem CID 139768763) has the molecular formula C30H30O5S and a molecular weight of 502.63 g/mol. Its IUPAC name is 2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
PubChem CID139768763
Molecular FormulaC30H30O5S
Molecular Weight502.63 g/mol
Exact Mass502.18
IUPAC Name2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccc(OCCc3ccc(OCc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C30H30O5S/c1-24-7-17-30(18-8-24)36(31,32)35-22-20-26-9-13-28(14-10-26)33-21-19-25-11-15-29(16-12-25)34-23-27-5-3-2-4-6-27/h2-18H,19-23H2,1H3
InChIKeyMWIHGFXFJLMZQL-UHFFFAOYSA-N
XLogP6.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate
CID 15328769
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
1-methyl-4-(2-phenylethoxy)benzene;dihydrochloride
CID 174678575
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
fluoromethane;1-methyl-4-phenylmethoxybenzene
CID 91304163
2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 24748954
2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate
CID 155606420
1-[4-[[4-(methoxymethyl)phenyl]methoxy]phenyl]sulfonyl-4-methylbenzene
CID 176847126
3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate
CID 170862606
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate (CID 139768763) is 2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCc2ccc(OCCc3ccc(OCc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate?
The InChIKey is MWIHGFXFJLMZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O5S/c1-24-7-17-30(18-8-24)36(31,32)35-22-20-26-9-13-28(14-10-26)33-21-19-25-11-15-29(16-12-25)34-23-27-5-3-2-4-6-27/h2-18H,19-23H2,1H3.
What are the key properties of 2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate?
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate has a molecular weight of 502.63 g/mol, XLogP of 6.14, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139768763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).