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

C26H30O9S3 — CID 71676369

IUPAC[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
SMILESCCC(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H30O9S3/c1-4-26(18-33-36(27,28)23-8-6-5-7-9-23,19-34-37(29,30)24-14-10-21(2)11-15-24)20-35-38(31,32)25-16-12-22(3)13-17-25/h5-17H,4,18-20H2,1-3H3
InChIKeyUSSIEDFIXXROFR-UHFFFAOYSA-N
MW582.72 g/mol
LogP4.22
Rot. Bonds13

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

[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate (PubChem CID 71676369) has the molecular formula C26H30O9S3 and a molecular weight of 582.72 g/mol. Its IUPAC name is [2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
PubChem CID71676369
Molecular FormulaC26H30O9S3
Molecular Weight582.72 g/mol
Exact Mass582.11
IUPAC Name[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
SMILESCCC(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H30O9S3/c1-4-26(18-33-36(27,28)23-8-6-5-7-9-23,19-34-37(29,30)24-14-10-21(2)11-15-24)20-35-38(31,32)25-16-12-22(3)13-17-25/h5-17H,4,18-20H2,1-3H3
InChIKeyUSSIEDFIXXROFR-UHFFFAOYSA-N
XLogP4.22
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.72
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 90346498
[2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate
CID 87536862
[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
CID 172832432
CID 172832432
(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
CID 168756659
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate
CID 22495477

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate (CID 71676369) is [2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate is CCC(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate?
The InChIKey is USSIEDFIXXROFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O9S3/c1-4-26(18-33-36(27,28)23-8-6-5-7-9-23,19-34-37(29,30)24-14-10-21(2)11-15-24)20-35-38(31,32)25-16-12-22(3)13-17-25/h5-17H,4,18-20H2,1-3H3.
What are the key properties of [2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate?
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate has a molecular weight of 582.72 g/mol, XLogP of 4.22, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 71676369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).