[2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate

C23H32O8S2 — CID 90346498

IUPAC[2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
SMILESCCC(COC(C)(C)O)(COS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H32O8S2/c1-6-23(15-29-22(4,5)24,16-30-32(25,26)20-11-7-18(2)8-12-20)17-31-33(27,28)21-13-9-19(3)10-14-21/h7-14,24H,6,15-17H2,1-5H3
InChIKeyIXIKFFTVGHAXHY-UHFFFAOYSA-N
MW500.64 g/mol
LogP3.56
Rot. Bonds12

About [2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate

[2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate (PubChem CID 90346498) has the molecular formula C23H32O8S2 and a molecular weight of 500.64 g/mol. Its IUPAC name is [2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
PubChem CID90346498
Molecular FormulaC23H32O8S2
Molecular Weight500.64 g/mol
Exact Mass500.15
IUPAC Name[2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
SMILESCCC(COC(C)(C)O)(COS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H32O8S2/c1-6-23(15-29-22(4,5)24,16-30-32(25,26)20-11-7-18(2)8-12-20)17-31-33(27,28)21-13-9-19(3)10-14-21/h7-14,24H,6,15-17H2,1-5H3
InChIKeyIXIKFFTVGHAXHY-UHFFFAOYSA-N
XLogP3.56
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
[2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate
CID 87536862
[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
CID 168756659
[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate
CID 101369421
(3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate
CID 88733247
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
[2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate
CID 12805123
(5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate
CID 20578043
2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate
CID 86645449

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate (CID 90346498) is [2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate is CCC(COC(C)(C)O)(COS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate?
The InChIKey is IXIKFFTVGHAXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O8S2/c1-6-23(15-29-22(4,5)24,16-30-32(25,26)20-11-7-18(2)8-12-20)17-31-33(27,28)21-13-9-19(3)10-14-21/h7-14,24H,6,15-17H2,1-5H3.
What are the key properties of [2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate?
[2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate has a molecular weight of 500.64 g/mol, XLogP of 3.56, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 90346498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).