methyl 4-(4-chloro-2-methylbutan-2-yl)oxybenzenesulfonate

C12H17ClO4S — CID 139638760

IUPACmethyl 4-(4-chloro-2-methylbutan-2-yl)oxybenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(OC(C)(C)CCCl)cc1
InChIInChI=1S/C12H17ClO4S/c1-12(2,8-9-13)17-10-4-6-11(7-5-10)18(14,15)16-3/h4-7H,8-9H2,1-3H3
InChIKeyFSUBCCMABCJDOE-UHFFFAOYSA-N
MW292.78 g/mol
LogP2.81
Rot. Bonds6

About methyl 4-(4-chloro-2-methylbutan-2-yl)oxybenzenesulfonate

methyl 4-(4-chloro-2-methylbutan-2-yl)oxybenzenesulfonate (PubChem CID 139638760) has the molecular formula C12H17ClO4S and a molecular weight of 292.78 g/mol. Its IUPAC name is methyl 4-(4-chloro-2-methylbutan-2-yl)oxybenzenesulfonate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-2-methylbutan-2-yl)oxybenzenesulfonate
PubChem CID139638760
Molecular FormulaC12H17ClO4S
Molecular Weight292.78 g/mol
Exact Mass292.05
IUPAC Namemethyl 4-(4-chloro-2-methylbutan-2-yl)oxybenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(OC(C)(C)CCCl)cc1
InChIInChI=1S/C12H17ClO4S/c1-12(2,8-9-13)17-10-4-6-11(7-5-10)18(14,15)16-3/h4-7H,8-9H2,1-3H3
InChIKeyFSUBCCMABCJDOE-UHFFFAOYSA-N
XLogP2.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.78
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-hydroxy-2-methylbutan-2-yl)oxybenzenesulfonate
CID 139638904
3-methyl-3-(4-methylsulfonylphenoxy)butan-1-ol
CID 139638640
methyl 4-chlorosulfonylbenzenesulfonate
CID 87295190
[3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate
CID 139639337
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
CID 70933188
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
hexyl 4-[2-methyl-4-(trifluoromethylsulfonyloxy)butan-2-yl]oxybenzenesulfonate
CID 139638843
chloromethylbenzene;methyl 4-methylbenzenesulfonate
CID 174804366
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
CID 159322206

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-2-methylbutan-2-yl)oxybenzenesulfonate?
The IUPAC name of methyl 4-(4-chloro-2-methylbutan-2-yl)oxybenzenesulfonate (CID 139638760) is methyl 4-(4-chloro-2-methylbutan-2-yl)oxybenzenesulfonate.
What is the SMILES notation for methyl 4-(4-chloro-2-methylbutan-2-yl)oxybenzenesulfonate?
The canonical SMILES for methyl 4-(4-chloro-2-methylbutan-2-yl)oxybenzenesulfonate is COS(=O)(=O)c1ccc(OC(C)(C)CCCl)cc1.
What is the InChIKey of methyl 4-(4-chloro-2-methylbutan-2-yl)oxybenzenesulfonate?
The InChIKey is FSUBCCMABCJDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO4S/c1-12(2,8-9-13)17-10-4-6-11(7-5-10)18(14,15)16-3/h4-7H,8-9H2,1-3H3.
What are the key properties of methyl 4-(4-chloro-2-methylbutan-2-yl)oxybenzenesulfonate?
methyl 4-(4-chloro-2-methylbutan-2-yl)oxybenzenesulfonate has a molecular weight of 292.78 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-2-methylbutan-2-yl)oxybenzenesulfonate is sourced from PubChem (CID 139638760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).