tert-butyl 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonylacetate;1-(2-ethoxyethoxy)-4-(4-methylsulfonylphenyl)benzene

C39H48O10S2 — CID 161121621

IUPACtert-butyl 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonylacetate;1-(2-ethoxyethoxy)-4-(4-methylsulfonylphenyl)benzene
SMILESCCOCCOc1ccc(-c2ccc(S(=O)(=O)CC(=O)OC(C)(C)C)cc2)cc1.CCOCCOc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H28O6S.C17H20O4S/c1-5-26-14-15-27-19-10-6-17(7-11-19)18-8-12-20(13-9-18)29(24,25)16-21(23)28-22(2,3)4;1-3-20-12-13-21-16-8-4-14(5-9-16)15-6-10-17(11-7-15)22(2,18)19/h6-13H,5,14-16H2,1-4H3;4-11H,3,12-13H2,1-2H3
InChIKeyULAHWVLQLZRVTA-UHFFFAOYSA-N
MW740.94 g/mol
LogP7.06
Rot. Bonds16

About tert-butyl 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonylacetate;1-(2-ethoxyethoxy)-4-(4-methylsulfonylphenyl)benzene

tert-butyl 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonylacetate;1-(2-ethoxyethoxy)-4-(4-methylsulfonylphenyl)benzene (PubChem CID 161121621) has the molecular formula C39H48O10S2 and a molecular weight of 740.94 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonylacetate;1-(2-ethoxyethoxy)-4-(4-methylsulfonylphenyl)benzene.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonylacetate;1-(2-ethoxyethoxy)-4-(4-methylsulfonylphenyl)benzene
PubChem CID161121621
Molecular FormulaC39H48O10S2
Molecular Weight740.94 g/mol
Exact Mass740.27
IUPAC Nametert-butyl 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonylacetate;1-(2-ethoxyethoxy)-4-(4-methylsulfonylphenyl)benzene
SMILESCCOCCOc1ccc(-c2ccc(S(=O)(=O)CC(=O)OC(C)(C)C)cc2)cc1.CCOCCOc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H28O6S.C17H20O4S/c1-5-26-14-15-27-19-10-6-17(7-11-19)18-8-12-20(13-9-18)29(24,25)16-21(23)28-22(2,3)4;1-3-20-12-13-21-16-8-4-14(5-9-16)15-6-10-17(11-7-15)22(2,18)19/h6-13H,5,14-16H2,1-4H3;4-11H,3,12-13H2,1-2H3
InChIKeyULAHWVLQLZRVTA-UHFFFAOYSA-N
XLogP7.06
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.94
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]benzenesulfonate
CID 20595015
4-[2-(2-ethoxyethoxy)ethoxy]benzenesulfonic acid
CID 20595012
tert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate
CID 165125455
2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
CID 65259917
4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-1-ethylpiperidine-4-carbothioic S-acid
CID 142845849
ethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate
CID 11219782
tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate
CID 70673466
1-[4-(2-ethoxyethoxy)phenyl]-2-hydroxy-2-methylpropan-1-one
CID 67978987
6-(4-methylsulfonylphenoxy)hexan-3-one
CID 106801965
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 166148498
tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
CID 142641584
N-(2-amino-2-ethylbutyl)-4-(2-ethoxyethoxy)benzenesulfonamide
CID 119990079

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonylacetate;1-(2-ethoxyethoxy)-4-(4-methylsulfonylphenyl)benzene?
The IUPAC name of tert-butyl 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonylacetate;1-(2-ethoxyethoxy)-4-(4-methylsulfonylphenyl)benzene (CID 161121621) is tert-butyl 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonylacetate;1-(2-ethoxyethoxy)-4-(4-methylsulfonylphenyl)benzene.
What is the SMILES notation for tert-butyl 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonylacetate;1-(2-ethoxyethoxy)-4-(4-methylsulfonylphenyl)benzene?
The canonical SMILES for tert-butyl 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonylacetate;1-(2-ethoxyethoxy)-4-(4-methylsulfonylphenyl)benzene is CCOCCOc1ccc(-c2ccc(S(=O)(=O)CC(=O)OC(C)(C)C)cc2)cc1.CCOCCOc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonylacetate;1-(2-ethoxyethoxy)-4-(4-methylsulfonylphenyl)benzene?
The InChIKey is ULAHWVLQLZRVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6S.C17H20O4S/c1-5-26-14-15-27-19-10-6-17(7-11-19)18-8-12-20(13-9-18)29(24,25)16-21(23)28-22(2,3)4;1-3-20-12-13-21-16-8-4-14(5-9-16)15-6-10-17(11-7-15)22(2,18)19/h6-13H,5,14-16H2,1-4H3;4-11H,3,12-13H2,1-2H3.
What are the key properties of tert-butyl 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonylacetate;1-(2-ethoxyethoxy)-4-(4-methylsulfonylphenyl)benzene?
tert-butyl 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonylacetate;1-(2-ethoxyethoxy)-4-(4-methylsulfonylphenyl)benzene has a molecular weight of 740.94 g/mol, XLogP of 7.06, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonylacetate;1-(2-ethoxyethoxy)-4-(4-methylsulfonylphenyl)benzene is sourced from PubChem (CID 161121621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).