[4-[2-(2-methoxyphenoxy)ethyl]phenyl] butane-1-sulfonate

C19H24O5S — CID 141221601

IUPAC[4-[2-(2-methoxyphenoxy)ethyl]phenyl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)Oc1ccc(CCOc2ccccc2OC)cc1
InChIInChI=1S/C19H24O5S/c1-3-4-15-25(20,21)24-17-11-9-16(10-12-17)13-14-23-19-8-6-5-7-18(19)22-2/h5-12H,3-4,13-15H2,1-2H3
InChIKeyJKHXALFKBQGVOD-UHFFFAOYSA-N
MW364.46 g/mol
LogP3.83
Rot. Bonds10

About [4-[2-(2-methoxyphenoxy)ethyl]phenyl] butane-1-sulfonate

[4-[2-(2-methoxyphenoxy)ethyl]phenyl] butane-1-sulfonate (PubChem CID 141221601) has the molecular formula C19H24O5S and a molecular weight of 364.46 g/mol. Its IUPAC name is [4-[2-(2-methoxyphenoxy)ethyl]phenyl] butane-1-sulfonate.

Molecular Properties

Compound Name[4-[2-(2-methoxyphenoxy)ethyl]phenyl] butane-1-sulfonate
PubChem CID141221601
Molecular FormulaC19H24O5S
Molecular Weight364.46 g/mol
Exact Mass364.13
IUPAC Name[4-[2-(2-methoxyphenoxy)ethyl]phenyl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)Oc1ccc(CCOc2ccccc2OC)cc1
InChIInChI=1S/C19H24O5S/c1-3-4-15-25(20,21)24-17-11-9-16(10-12-17)13-14-23-19-8-6-5-7-18(19)22-2/h5-12H,3-4,13-15H2,1-2H3
InChIKeyJKHXALFKBQGVOD-UHFFFAOYSA-N
XLogP3.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 53.83
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

2-ethoxyethyl 3-[4-[2-(4-butylsulfonyloxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoate
CID 90837769
2-ethoxyethyl (Z)-3-[4-[2-(4-butylsulfonyloxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoate
CID 87511521
(4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate
CID 166272015
[4-(6-phenylhexoxy)phenyl] propane-1-sulfonate
CID 22073315
sodium;hydride;(4-nonylphenyl) propane-1-sulfonate
CID 175247982
(E)-3-[3-butoxy-4-[3-(4-butylsulfonyloxyphenyl)propyl]phenyl]-2-methoxyprop-2-enoic acid
CID 25164656
3-(2-methoxyphenoxy)propane-1-sulfonyl fluoride
CID 165453369
phenyl dodecane-1-sulfonate;titanium
CID 174899934
2-[2-(4-methoxyphenyl)ethoxy]benzaldehyde
CID 60643670
1-methoxy-2-[12-(2-methoxyphenoxy)dodecoxy]benzene
CID 134880850
2-butoxy-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 54801636
2-[4-(2-methoxyphenoxy)phenyl]ethanamine
CID 20986924

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-methoxyphenoxy)ethyl]phenyl] butane-1-sulfonate?
The IUPAC name of [4-[2-(2-methoxyphenoxy)ethyl]phenyl] butane-1-sulfonate (CID 141221601) is [4-[2-(2-methoxyphenoxy)ethyl]phenyl] butane-1-sulfonate.
What is the SMILES notation for [4-[2-(2-methoxyphenoxy)ethyl]phenyl] butane-1-sulfonate?
The canonical SMILES for [4-[2-(2-methoxyphenoxy)ethyl]phenyl] butane-1-sulfonate is CCCCS(=O)(=O)Oc1ccc(CCOc2ccccc2OC)cc1.
What is the InChIKey of [4-[2-(2-methoxyphenoxy)ethyl]phenyl] butane-1-sulfonate?
The InChIKey is JKHXALFKBQGVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5S/c1-3-4-15-25(20,21)24-17-11-9-16(10-12-17)13-14-23-19-8-6-5-7-18(19)22-2/h5-12H,3-4,13-15H2,1-2H3.
What are the key properties of [4-[2-(2-methoxyphenoxy)ethyl]phenyl] butane-1-sulfonate?
[4-[2-(2-methoxyphenoxy)ethyl]phenyl] butane-1-sulfonate has a molecular weight of 364.46 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-methoxyphenoxy)ethyl]phenyl] butane-1-sulfonate is sourced from PubChem (CID 141221601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).