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;3-(4-tert-butyl-2-fluorophenoxy)oxolane

C55H78ClF3O9S — CID 158628033

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;3-(4-tert-butyl-2-fluorophenoxy)oxolane
SMILESCC(C)(C)c1ccc(OC2CCOC2)c(F)c1.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
InChIInChI=1S/C14H21FO3S.2C14H19FO2.C13H19ClO2/c1-14(2,3)11-6-7-13(12(15)10-11)18-8-5-9-19(4,16)17;2*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;2*4-5,8,11H,6-7,9H2,1-3H3;5-6,9H,7-8H2,1-4H3/t;11-;;/m.1../s1
InChIKeyHYVLAIJJAASRGH-RNVHPDNESA-N
MW1007.73 g/mol
LogP13.18
Rot. Bonds13

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;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;3-(4-tert-butyl-2-fluorophenoxy)oxolane (PubChem CID 158628033) has the molecular formula C55H78ClF3O9S and a molecular weight of 1007.73 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;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;3-(4-tert-butyl-2-fluorophenoxy)oxolane
PubChem CID158628033
Molecular FormulaC55H78ClF3O9S
Molecular Weight1007.73 g/mol
Exact Mass1006.50
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;3-(4-tert-butyl-2-fluorophenoxy)oxolane
SMILESCC(C)(C)c1ccc(OC2CCOC2)c(F)c1.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
InChIInChI=1S/C14H21FO3S.2C14H19FO2.C13H19ClO2/c1-14(2,3)11-6-7-13(12(15)10-11)18-8-5-9-19(4,16)17;2*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;2*4-5,8,11H,6-7,9H2,1-3H3;5-6,9H,7-8H2,1-4H3/t;11-;;/m.1../s1
InChIKeyHYVLAIJJAASRGH-RNVHPDNESA-N
XLogP13.18
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.73
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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;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;3-(4-tert-butyl-2-fluorophenoxy)oxolane (CID 158628033) 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;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;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;3-(4-tert-butyl-2-fluorophenoxy)oxolane is CC(C)(C)c1ccc(OC2CCOC2)c(F)c1.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;3-(4-tert-butyl-2-fluorophenoxy)oxolane?
The InChIKey is HYVLAIJJAASRGH-RNVHPDNESA-N. The full InChI is InChI=1S/C14H21FO3S.2C14H19FO2.C13H19ClO2/c1-14(2,3)11-6-7-13(12(15)10-11)18-8-5-9-19(4,16)17;2*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;2*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;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;3-(4-tert-butyl-2-fluorophenoxy)oxolane has a molecular weight of 1007.73 g/mol, XLogP of 13.18, 13 rotatable bonds, 0 hydrogen bond donors, and 9 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;3-(4-tert-butyl-2-fluorophenoxy)oxolane is sourced from PubChem (CID 158628033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).