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

C19H24O6S2 — CID 562859

IUPAC2-[(4-methylphenyl)sulfonyloxymethyl]butyl 4-methylbenzenesulfonate
SMILESCCC(COS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H24O6S2/c1-4-17(13-24-26(20,21)18-9-5-15(2)6-10-18)14-25-27(22,23)19-11-7-16(3)8-12-19/h5-12,17H,4,13-14H2,1-3H3
InChIKeyWZYSFNQFJLHXQA-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.44
Rot. Bonds9

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

2-[(4-methylphenyl)sulfonyloxymethyl]butyl 4-methylbenzenesulfonate (PubChem CID 562859) has the molecular formula C19H24O6S2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonyloxymethyl]butyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonyloxymethyl]butyl 4-methylbenzenesulfonate
PubChem CID562859
Molecular FormulaC19H24O6S2
Molecular Weight412.53 g/mol
Exact Mass412.10
IUPAC Name2-[(4-methylphenyl)sulfonyloxymethyl]butyl 4-methylbenzenesulfonate
SMILESCCC(COS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H24O6S2/c1-4-17(13-24-26(20,21)18-9-5-15(2)6-10-18)14-25-27(22,23)19-11-7-16(3)8-12-19/h5-12,17H,4,13-14H2,1-3H3
InChIKeyWZYSFNQFJLHXQA-UHFFFAOYSA-N
XLogP3.44
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonyloxymethyl]butyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(4-methylphenyl)sulfonyloxymethyl]butyl 4-methylbenzenesulfonate (CID 562859) is 2-[(4-methylphenyl)sulfonyloxymethyl]butyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonyloxymethyl]butyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(4-methylphenyl)sulfonyloxymethyl]butyl 4-methylbenzenesulfonate is CCC(COS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonyloxymethyl]butyl 4-methylbenzenesulfonate?
The InChIKey is WZYSFNQFJLHXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O6S2/c1-4-17(13-24-26(20,21)18-9-5-15(2)6-10-18)14-25-27(22,23)19-11-7-16(3)8-12-19/h5-12,17H,4,13-14H2,1-3H3.
What are the key properties of 2-[(4-methylphenyl)sulfonyloxymethyl]butyl 4-methylbenzenesulfonate?
2-[(4-methylphenyl)sulfonyloxymethyl]butyl 4-methylbenzenesulfonate has a molecular weight of 412.53 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonyloxymethyl]butyl 4-methylbenzenesulfonate is sourced from PubChem (CID 562859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).