[2-[4-(4-chlorophenoxy)phenoxy]-2-methylpropyl] methanesulfonate

C17H19ClO5S — CID 21318104

IUPAC[2-[4-(4-chlorophenoxy)phenoxy]-2-methylpropyl] methanesulfonate
SMILESCC(C)(COS(C)(=O)=O)Oc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H19ClO5S/c1-17(2,12-21-24(3,19)20)23-16-10-8-15(9-11-16)22-14-6-4-13(18)5-7-14/h4-11H,12H2,1-3H3
InChIKeyFTGYTEIQUSLRSQ-UHFFFAOYSA-N
MW370.85 g/mol
LogP4.27
Rot. Bonds7

About [2-[4-(4-chlorophenoxy)phenoxy]-2-methylpropyl] methanesulfonate

[2-[4-(4-chlorophenoxy)phenoxy]-2-methylpropyl] methanesulfonate (PubChem CID 21318104) has the molecular formula C17H19ClO5S and a molecular weight of 370.85 g/mol. Its IUPAC name is [2-[4-(4-chlorophenoxy)phenoxy]-2-methylpropyl] methanesulfonate.

Molecular Properties

Compound Name[2-[4-(4-chlorophenoxy)phenoxy]-2-methylpropyl] methanesulfonate
PubChem CID21318104
Molecular FormulaC17H19ClO5S
Molecular Weight370.85 g/mol
Exact Mass370.06
IUPAC Name[2-[4-(4-chlorophenoxy)phenoxy]-2-methylpropyl] methanesulfonate
SMILESCC(C)(COS(C)(=O)=O)Oc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H19ClO5S/c1-17(2,12-21-24(3,19)20)23-16-10-8-15(9-11-16)22-14-6-4-13(18)5-7-14/h4-11H,12H2,1-3H3
InChIKeyFTGYTEIQUSLRSQ-UHFFFAOYSA-N
XLogP4.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.85
LogP ≤ 54.27
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-(4-chlorophenoxy)-2-methylpropyl] sulfamate
CID 19733457
1,4-bis(4-chlorophenoxy)benzene
CID 10996522
1-chloro-4-(2-methylbut-3-yn-2-yloxy)benzene
CID 13222886
N-[4-(4-chlorophenoxy)phenyl]methanesulfonamide
CID 17283107
(3-methyl-3-phenoxybutyl) methanesulfonate
CID 59317059
3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid
CID 146594283
methyl 3-(4-chlorophenyl)-2-methyl-2-(methylsulfonyloxymethyl)-3-oxopropanoate
CID 19852270
[5-(4-chlorophenoxy)pyrazin-2-yl]methyl methanesulfonate
CID 146526459
4-(4-chlorophenoxy)benzenesulfonyl chloride;ethane
CID 143162061
4-[2-[4-[4-(4-chlorophenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenol
CID 176913788
[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl] methanesulfonate
CID 89330129
2-[4-(4-chlorophenoxy)phenoxy]-2-phenylpropan-1-ol
CID 21408011

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-chlorophenoxy)phenoxy]-2-methylpropyl] methanesulfonate?
The IUPAC name of [2-[4-(4-chlorophenoxy)phenoxy]-2-methylpropyl] methanesulfonate (CID 21318104) is [2-[4-(4-chlorophenoxy)phenoxy]-2-methylpropyl] methanesulfonate.
What is the SMILES notation for [2-[4-(4-chlorophenoxy)phenoxy]-2-methylpropyl] methanesulfonate?
The canonical SMILES for [2-[4-(4-chlorophenoxy)phenoxy]-2-methylpropyl] methanesulfonate is CC(C)(COS(C)(=O)=O)Oc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-[4-(4-chlorophenoxy)phenoxy]-2-methylpropyl] methanesulfonate?
The InChIKey is FTGYTEIQUSLRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO5S/c1-17(2,12-21-24(3,19)20)23-16-10-8-15(9-11-16)22-14-6-4-13(18)5-7-14/h4-11H,12H2,1-3H3.
What are the key properties of [2-[4-(4-chlorophenoxy)phenoxy]-2-methylpropyl] methanesulfonate?
[2-[4-(4-chlorophenoxy)phenoxy]-2-methylpropyl] methanesulfonate has a molecular weight of 370.85 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-chlorophenoxy)phenoxy]-2-methylpropyl] methanesulfonate is sourced from PubChem (CID 21318104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).