4-tert-butyl-1-chloro-2-(2-methoxyethoxy)benzene;4-tert-butyl-2-fluoro-1-(3-methylsulfonylpropoxy)benzene;(3R)-3-(4-tert-butyl-2-fluorophenoxy)oxolane

C41H59ClF2O7S — CID 158157571

IUPAC4-tert-butyl-1-chloro-2-(2-methoxyethoxy)benzene;4-tert-butyl-2-fluoro-1-(3-methylsulfonylpropoxy)benzene;(3R)-3-(4-tert-butyl-2-fluorophenoxy)oxolane
SMILESCC(C)(C)c1ccc(OCCCS(C)(=O)=O)c(F)c1.CC(C)(C)c1ccc(O[C@@H]2CCOC2)c(F)c1.COCCOc1cc(C(C)(C)C)ccc1Cl
InChIInChI=1S/C14H21FO3S.C14H19FO2.C13H19ClO2/c1-14(2,3)11-6-7-13(12(15)10-11)18-8-5-9-19(4,16)17;1-14(2,3)10-4-5-13(12(15)8-10)17-11-6-7-16-9-11;1-13(2,3)10-5-6-11(14)12(9-10)16-8-7-15-4/h6-7,10H,5,8-9H2,1-4H3;4-5,8,11H,6-7,9H2,1-3H3;5-6,9H,7-8H2,1-4H3/t;11-;/m.1./s1
InChIKeyFVWKGUDZMMYNPA-OUTUKCSBSA-N
MW769.43 g/mol
LogP9.89
Rot. Bonds11

About 4-tert-butyl-1-chloro-2-(2-methoxyethoxy)benzene;4-tert-butyl-2-fluoro-1-(3-methylsulfonylpropoxy)benzene;(3R)-3-(4-tert-butyl-2-fluorophenoxy)oxolane

4-tert-butyl-1-chloro-2-(2-methoxyethoxy)benzene;4-tert-butyl-2-fluoro-1-(3-methylsulfonylpropoxy)benzene;(3R)-3-(4-tert-butyl-2-fluorophenoxy)oxolane (PubChem CID 158157571) has the molecular formula C41H59ClF2O7S and a molecular weight of 769.43 g/mol. Its IUPAC name is 4-tert-butyl-1-chloro-2-(2-methoxyethoxy)benzene;4-tert-butyl-2-fluoro-1-(3-methylsulfonylpropoxy)benzene;(3R)-3-(4-tert-butyl-2-fluorophenoxy)oxolane.

Molecular Properties

Compound Name4-tert-butyl-1-chloro-2-(2-methoxyethoxy)benzene;4-tert-butyl-2-fluoro-1-(3-methylsulfonylpropoxy)benzene;(3R)-3-(4-tert-butyl-2-fluorophenoxy)oxolane
PubChem CID158157571
Molecular FormulaC41H59ClF2O7S
Molecular Weight769.43 g/mol
Exact Mass768.36
IUPAC Name4-tert-butyl-1-chloro-2-(2-methoxyethoxy)benzene;4-tert-butyl-2-fluoro-1-(3-methylsulfonylpropoxy)benzene;(3R)-3-(4-tert-butyl-2-fluorophenoxy)oxolane
SMILESCC(C)(C)c1ccc(OCCCS(C)(=O)=O)c(F)c1.CC(C)(C)c1ccc(O[C@@H]2CCOC2)c(F)c1.COCCOc1cc(C(C)(C)C)ccc1Cl
InChIInChI=1S/C14H21FO3S.C14H19FO2.C13H19ClO2/c1-14(2,3)11-6-7-13(12(15)10-11)18-8-5-9-19(4,16)17;1-14(2,3)10-4-5-13(12(15)8-10)17-11-6-7-16-9-11;1-13(2,3)10-5-6-11(14)12(9-10)16-8-7-15-4/h6-7,10H,5,8-9H2,1-4H3;4-5,8,11H,6-7,9H2,1-3H3;5-6,9H,7-8H2,1-4H3/t;11-;/m.1./s1
InChIKeyFVWKGUDZMMYNPA-OUTUKCSBSA-N
XLogP9.89
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.43
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-chloro-2-(2-methoxyethoxy)benzene;4-tert-butyl-2-fluoro-1-(3-methylsulfonylpropoxy)benzene;(3R)-3-(4-tert-butyl-2-fluorophenoxy)oxolane?
The IUPAC name of 4-tert-butyl-1-chloro-2-(2-methoxyethoxy)benzene;4-tert-butyl-2-fluoro-1-(3-methylsulfonylpropoxy)benzene;(3R)-3-(4-tert-butyl-2-fluorophenoxy)oxolane (CID 158157571) is 4-tert-butyl-1-chloro-2-(2-methoxyethoxy)benzene;4-tert-butyl-2-fluoro-1-(3-methylsulfonylpropoxy)benzene;(3R)-3-(4-tert-butyl-2-fluorophenoxy)oxolane.
What is the SMILES notation for 4-tert-butyl-1-chloro-2-(2-methoxyethoxy)benzene;4-tert-butyl-2-fluoro-1-(3-methylsulfonylpropoxy)benzene;(3R)-3-(4-tert-butyl-2-fluorophenoxy)oxolane?
The canonical SMILES for 4-tert-butyl-1-chloro-2-(2-methoxyethoxy)benzene;4-tert-butyl-2-fluoro-1-(3-methylsulfonylpropoxy)benzene;(3R)-3-(4-tert-butyl-2-fluorophenoxy)oxolane is CC(C)(C)c1ccc(OCCCS(C)(=O)=O)c(F)c1.CC(C)(C)c1ccc(O[C@@H]2CCOC2)c(F)c1.COCCOc1cc(C(C)(C)C)ccc1Cl.
What is the InChIKey of 4-tert-butyl-1-chloro-2-(2-methoxyethoxy)benzene;4-tert-butyl-2-fluoro-1-(3-methylsulfonylpropoxy)benzene;(3R)-3-(4-tert-butyl-2-fluorophenoxy)oxolane?
The InChIKey is FVWKGUDZMMYNPA-OUTUKCSBSA-N. The full InChI is InChI=1S/C14H21FO3S.C14H19FO2.C13H19ClO2/c1-14(2,3)11-6-7-13(12(15)10-11)18-8-5-9-19(4,16)17;1-14(2,3)10-4-5-13(12(15)8-10)17-11-6-7-16-9-11;1-13(2,3)10-5-6-11(14)12(9-10)16-8-7-15-4/h6-7,10H,5,8-9H2,1-4H3;4-5,8,11H,6-7,9H2,1-3H3;5-6,9H,7-8H2,1-4H3/t;11-;/m.1./s1.
What are the key properties of 4-tert-butyl-1-chloro-2-(2-methoxyethoxy)benzene;4-tert-butyl-2-fluoro-1-(3-methylsulfonylpropoxy)benzene;(3R)-3-(4-tert-butyl-2-fluorophenoxy)oxolane?
4-tert-butyl-1-chloro-2-(2-methoxyethoxy)benzene;4-tert-butyl-2-fluoro-1-(3-methylsulfonylpropoxy)benzene;(3R)-3-(4-tert-butyl-2-fluorophenoxy)oxolane has a molecular weight of 769.43 g/mol, XLogP of 9.89, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-chloro-2-(2-methoxyethoxy)benzene;4-tert-butyl-2-fluoro-1-(3-methylsulfonylpropoxy)benzene;(3R)-3-(4-tert-butyl-2-fluorophenoxy)oxolane is sourced from PubChem (CID 158157571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).