[4,6-bis-(4-methylphenyl)sulfonyloxy-1,3,5,2,4,6-trioxatriborinan-2-yl] 4-methylbenzenesulfonate

C21H21B3O12S3 — CID 142383345

IUPAC[4,6-bis-(4-methylphenyl)sulfonyloxy-1,3,5,2,4,6-trioxatriborinan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OB2OB(OS(=O)(=O)c3ccc(C)cc3)OB(OS(=O)(=O)c3ccc(C)cc3)O2)cc1
InChIInChI=1S/C21H21B3O12S3/c1-16-4-10-19(11-5-16)37(25,26)34-22-31-23(35-38(27,28)20-12-6-17(2)7-13-20)33-24(32-22)36-39(29,30)21-14-8-18(3)9-15-21/h4-15H,1-3H3
InChIKeyUTNFJXNIWXXRNV-UHFFFAOYSA-N
MW594.02 g/mol
LogP2.15
Rot. Bonds9

About [4,6-bis-(4-methylphenyl)sulfonyloxy-1,3,5,2,4,6-trioxatriborinan-2-yl] 4-methylbenzenesulfonate

[4,6-bis-(4-methylphenyl)sulfonyloxy-1,3,5,2,4,6-trioxatriborinan-2-yl] 4-methylbenzenesulfonate (PubChem CID 142383345) has the molecular formula C21H21B3O12S3 and a molecular weight of 594.02 g/mol. Its IUPAC name is [4,6-bis-(4-methylphenyl)sulfonyloxy-1,3,5,2,4,6-trioxatriborinan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4,6-bis-(4-methylphenyl)sulfonyloxy-1,3,5,2,4,6-trioxatriborinan-2-yl] 4-methylbenzenesulfonate
PubChem CID142383345
Molecular FormulaC21H21B3O12S3
Molecular Weight594.02 g/mol
Exact Mass594.05
IUPAC Name[4,6-bis-(4-methylphenyl)sulfonyloxy-1,3,5,2,4,6-trioxatriborinan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OB2OB(OS(=O)(=O)c3ccc(C)cc3)OB(OS(=O)(=O)c3ccc(C)cc3)O2)cc1
InChIInChI=1S/C21H21B3O12S3/c1-16-4-10-19(11-5-16)37(25,26)34-22-31-23(35-38(27,28)20-12-6-17(2)7-13-20)33-24(32-22)36-39(29,30)21-14-8-18(3)9-15-21/h4-15H,1-3H3
InChIKeyUTNFJXNIWXXRNV-UHFFFAOYSA-N
XLogP2.15
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.02
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) 4-methylbenzenesulfonate
CID 177498191
(4-methylphenyl)sulfonyl sulfate
CID 23103740
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
amino 4-methylbenzenesulfonate
CID 10965249
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
methanidyl 4-methylbenzenesulfonate;rutherfordium
CID 169042179
bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate
CID 16703717
bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate
CID 140663364
CID 172832432
CID 172832432
deuteriomethyl 4-methylbenzenesulfonate
CID 129134824
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954

Frequently Asked Questions

What is the IUPAC name of [4,6-bis-(4-methylphenyl)sulfonyloxy-1,3,5,2,4,6-trioxatriborinan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4,6-bis-(4-methylphenyl)sulfonyloxy-1,3,5,2,4,6-trioxatriborinan-2-yl] 4-methylbenzenesulfonate (CID 142383345) is [4,6-bis-(4-methylphenyl)sulfonyloxy-1,3,5,2,4,6-trioxatriborinan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4,6-bis-(4-methylphenyl)sulfonyloxy-1,3,5,2,4,6-trioxatriborinan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4,6-bis-(4-methylphenyl)sulfonyloxy-1,3,5,2,4,6-trioxatriborinan-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OB2OB(OS(=O)(=O)c3ccc(C)cc3)OB(OS(=O)(=O)c3ccc(C)cc3)O2)cc1.
What is the InChIKey of [4,6-bis-(4-methylphenyl)sulfonyloxy-1,3,5,2,4,6-trioxatriborinan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is UTNFJXNIWXXRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21B3O12S3/c1-16-4-10-19(11-5-16)37(25,26)34-22-31-23(35-38(27,28)20-12-6-17(2)7-13-20)33-24(32-22)36-39(29,30)21-14-8-18(3)9-15-21/h4-15H,1-3H3.
What are the key properties of [4,6-bis-(4-methylphenyl)sulfonyloxy-1,3,5,2,4,6-trioxatriborinan-2-yl] 4-methylbenzenesulfonate?
[4,6-bis-(4-methylphenyl)sulfonyloxy-1,3,5,2,4,6-trioxatriborinan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 594.02 g/mol, XLogP of 2.15, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis-(4-methylphenyl)sulfonyloxy-1,3,5,2,4,6-trioxatriborinan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 142383345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).