3-methoxybutyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate

C35H46F4O5S — CID 147583036

IUPAC3-methoxybutyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate
SMILESCOC(C)CCOS(=O)(=O)c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F
InChIInChI=1S/C35H46F4O5S/c1-22(42-2)18-19-43-45(40,41)35-31(38)29(36)34(30(37)32(35)39)44-33-27(24-14-8-4-9-15-24)20-26(23-12-6-3-7-13-23)21-28(33)25-16-10-5-11-17-25/h20-25H,3-19H2,1-2H3
InChIKeyFWUPGIYXVWKGGA-UHFFFAOYSA-N
MW654.81 g/mol
LogP10.31
Rot. Bonds11

About 3-methoxybutyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate

3-methoxybutyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate (PubChem CID 147583036) has the molecular formula C35H46F4O5S and a molecular weight of 654.81 g/mol. Its IUPAC name is 3-methoxybutyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate.

Molecular Properties

Compound Name3-methoxybutyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate
PubChem CID147583036
Molecular FormulaC35H46F4O5S
Molecular Weight654.81 g/mol
Exact Mass654.30
IUPAC Name3-methoxybutyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate
SMILESCOC(C)CCOS(=O)(=O)c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F
InChIInChI=1S/C35H46F4O5S/c1-22(42-2)18-19-43-45(40,41)35-31(38)29(36)34(30(37)32(35)39)44-33-27(24-14-8-4-9-15-24)20-26(23-12-6-3-7-13-23)21-28(33)25-16-10-5-11-17-25/h20-25H,3-19H2,1-2H3
InChIKeyFWUPGIYXVWKGGA-UHFFFAOYSA-N
XLogP10.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxybutyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate?
The IUPAC name of 3-methoxybutyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate (CID 147583036) is 3-methoxybutyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate.
What is the SMILES notation for 3-methoxybutyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate?
The canonical SMILES for 3-methoxybutyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate is COC(C)CCOS(=O)(=O)c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F.
What is the InChIKey of 3-methoxybutyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate?
The InChIKey is FWUPGIYXVWKGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F4O5S/c1-22(42-2)18-19-43-45(40,41)35-31(38)29(36)34(30(37)32(35)39)44-33-27(24-14-8-4-9-15-24)20-26(23-12-6-3-7-13-23)21-28(33)25-16-10-5-11-17-25/h20-25H,3-19H2,1-2H3.
What are the key properties of 3-methoxybutyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate?
3-methoxybutyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate has a molecular weight of 654.81 g/mol, XLogP of 10.31, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybutyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate is sourced from PubChem (CID 147583036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).