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

C12H18O5S — CID 139638904

IUPACmethyl 4-(4-hydroxy-2-methylbutan-2-yl)oxybenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(OC(C)(C)CCO)cc1
InChIInChI=1S/C12H18O5S/c1-12(2,8-9-13)17-10-4-6-11(7-5-10)18(14,15)16-3/h4-7,13H,8-9H2,1-3H3
InChIKeyKHAVTWOXDIGAMD-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.56
Rot. Bonds6

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

methyl 4-(4-hydroxy-2-methylbutan-2-yl)oxybenzenesulfonate (PubChem CID 139638904) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is methyl 4-(4-hydroxy-2-methylbutan-2-yl)oxybenzenesulfonate.

Molecular Properties

Compound Namemethyl 4-(4-hydroxy-2-methylbutan-2-yl)oxybenzenesulfonate
PubChem CID139638904
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Namemethyl 4-(4-hydroxy-2-methylbutan-2-yl)oxybenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(OC(C)(C)CCO)cc1
InChIInChI=1S/C12H18O5S/c1-12(2,8-9-13)17-10-4-6-11(7-5-10)18(14,15)16-3/h4-7,13H,8-9H2,1-3H3
InChIKeyKHAVTWOXDIGAMD-UHFFFAOYSA-N
XLogP1.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-chloro-2-methylbutan-2-yl)oxybenzenesulfonate
CID 139638760
3-methyl-3-(4-methylsulfonylphenoxy)butan-1-ol
CID 139638640
3-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-1-ol
CID 139638560
3-[4-[2-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]propan-2-yl]phenoxy]-3-methylbutan-1-ol
CID 142891336
3-methyl-3-phenoxybutan-1-ol
CID 59317089
3-methyl-3-pyridin-4-yloxybutan-1-ol
CID 139639068
3-(4-ethylsulfinylphenoxy)-3-methylbutan-1-ol
CID 139639259
N-tert-butyl-4-(4-hydroxy-2-methylbutan-2-yl)oxybenzamide
CID 134534514
N-ethyl-4-(4-hydroxy-2-methylbutan-2-yl)oxybenzenesulfinamide
CID 139639198
[3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate
CID 139639337
hexyl 4-[2-methyl-4-(trifluoromethylsulfonyloxy)butan-2-yl]oxybenzenesulfonate
CID 139638843
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-hydroxy-2-methylbutan-2-yl)oxybenzenesulfonate?
The IUPAC name of methyl 4-(4-hydroxy-2-methylbutan-2-yl)oxybenzenesulfonate (CID 139638904) is methyl 4-(4-hydroxy-2-methylbutan-2-yl)oxybenzenesulfonate.
What is the SMILES notation for methyl 4-(4-hydroxy-2-methylbutan-2-yl)oxybenzenesulfonate?
The canonical SMILES for methyl 4-(4-hydroxy-2-methylbutan-2-yl)oxybenzenesulfonate is COS(=O)(=O)c1ccc(OC(C)(C)CCO)cc1.
What is the InChIKey of methyl 4-(4-hydroxy-2-methylbutan-2-yl)oxybenzenesulfonate?
The InChIKey is KHAVTWOXDIGAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5S/c1-12(2,8-9-13)17-10-4-6-11(7-5-10)18(14,15)16-3/h4-7,13H,8-9H2,1-3H3.
What are the key properties of methyl 4-(4-hydroxy-2-methylbutan-2-yl)oxybenzenesulfonate?
methyl 4-(4-hydroxy-2-methylbutan-2-yl)oxybenzenesulfonate has a molecular weight of 274.34 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-hydroxy-2-methylbutan-2-yl)oxybenzenesulfonate is sourced from PubChem (CID 139638904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).