(3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate

C18H22O5S — CID 88733247

IUPAC(3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(C)(O)COc2ccccc2)cc1
InChIInChI=1S/C18H22O5S/c1-15-8-10-17(11-9-15)24(20,21)23-13-12-18(2,19)14-22-16-6-4-3-5-7-16/h3-11,19H,12-14H2,1-2H3
InChIKeyFBHPZVQETURRDQ-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.92
Rot. Bonds8

About (3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate

(3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate (PubChem CID 88733247) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is (3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate
PubChem CID88733247
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name(3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(C)(O)COc2ccccc2)cc1
InChIInChI=1S/C18H22O5S/c1-15-8-10-17(11-9-15)24(20,21)23-13-12-18(2,19)14-22-16-6-4-3-5-7-16/h3-11,19H,12-14H2,1-2H3
InChIKeyFBHPZVQETURRDQ-UHFFFAOYSA-N
XLogP2.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.92
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

[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 146296864
2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate
CID 86645449
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
4-(4-bromo-3,5-dimethylphenoxy)-2-methylbutan-2-ol;(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate
CID 160653771
2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate
CID 22495477
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
2-anilinoethyl 4-methylbenzenesulfonate
CID 6366279
2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate
CID 144959689
[2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 90346498
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate?
The IUPAC name of (3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate (CID 88733247) is (3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(C)(O)COc2ccccc2)cc1.
What is the InChIKey of (3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate?
The InChIKey is FBHPZVQETURRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-15-8-10-17(11-9-15)24(20,21)23-13-12-18(2,19)14-22-16-6-4-3-5-7-16/h3-11,19H,12-14H2,1-2H3.
What are the key properties of (3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate?
(3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate has a molecular weight of 350.44 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 88733247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).