benzenesulfonyl 2-(2,4,6-trimethylbenzoyl)benzenesulfonate

C22H20O6S2 — CID 54016782

IUPACbenzenesulfonyl 2-(2,4,6-trimethylbenzoyl)benzenesulfonate
SMILESCc1cc(C)c(C(=O)c2ccccc2S(=O)(=O)OS(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C22H20O6S2/c1-15-13-16(2)21(17(3)14-15)22(23)19-11-7-8-12-20(19)30(26,27)28-29(24,25)18-9-5-4-6-10-18/h4-14H,1-3H3
InChIKeyKWEFUUAPQHIVHZ-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.94
Rot. Bonds6

About benzenesulfonyl 2-(2,4,6-trimethylbenzoyl)benzenesulfonate

benzenesulfonyl 2-(2,4,6-trimethylbenzoyl)benzenesulfonate (PubChem CID 54016782) has the molecular formula C22H20O6S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is benzenesulfonyl 2-(2,4,6-trimethylbenzoyl)benzenesulfonate.

Molecular Properties

Compound Namebenzenesulfonyl 2-(2,4,6-trimethylbenzoyl)benzenesulfonate
PubChem CID54016782
Molecular FormulaC22H20O6S2
Molecular Weight444.53 g/mol
Exact Mass444.07
IUPAC Namebenzenesulfonyl 2-(2,4,6-trimethylbenzoyl)benzenesulfonate
SMILESCc1cc(C)c(C(=O)c2ccccc2S(=O)(=O)OS(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C22H20O6S2/c1-15-13-16(2)21(17(3)14-15)22(23)19-11-7-8-12-20(19)30(26,27)28-29(24,25)18-9-5-4-6-10-18/h4-14H,1-3H3
InChIKeyKWEFUUAPQHIVHZ-UHFFFAOYSA-N
XLogP3.94
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

lithium;hydride;(2-phosphanylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 173243819
oxophosphane;(2-phenylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 174367673
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
sodium;phosphane;2-(2,4,6-trimethylbenzoyl)phenolate
CID 146418297
[2-phosphoroso-3-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone
CID 172735368
oxo(diphenyl)phosphanium;phenyl-(2,4,6-trimethylphenyl)methanone
CID 158212605
[3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate
CID 142536490
diphenyl-bis(2,4,6-trimethylbenzoyl)phosphanium
CID 69491265
2-[(2-carboxyphenyl)sulfonyloxy-(2-methylphenyl)sulfonyloxyalumanyl]oxysulfonylbenzoic acid
CID 162269753
ethyl [2-(2,4,6-trimethylbenzoyl)phenyl] hydrogen phosphate
CID 69347540
[2-bis(2,4,6-trimethylbenzoyl)phosphorylphenyl]-(2,6-dimethoxyphenyl)methanone
CID 158862858
(2,6-dimethoxybenzoyl)-oxo-[2-(2,4,6-trimethylbenzoyl)phenyl]phosphanium
CID 173245685

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl 2-(2,4,6-trimethylbenzoyl)benzenesulfonate?
The IUPAC name of benzenesulfonyl 2-(2,4,6-trimethylbenzoyl)benzenesulfonate (CID 54016782) is benzenesulfonyl 2-(2,4,6-trimethylbenzoyl)benzenesulfonate.
What is the SMILES notation for benzenesulfonyl 2-(2,4,6-trimethylbenzoyl)benzenesulfonate?
The canonical SMILES for benzenesulfonyl 2-(2,4,6-trimethylbenzoyl)benzenesulfonate is Cc1cc(C)c(C(=O)c2ccccc2S(=O)(=O)OS(=O)(=O)c2ccccc2)c(C)c1.
What is the InChIKey of benzenesulfonyl 2-(2,4,6-trimethylbenzoyl)benzenesulfonate?
The InChIKey is KWEFUUAPQHIVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O6S2/c1-15-13-16(2)21(17(3)14-15)22(23)19-11-7-8-12-20(19)30(26,27)28-29(24,25)18-9-5-4-6-10-18/h4-14H,1-3H3.
What are the key properties of benzenesulfonyl 2-(2,4,6-trimethylbenzoyl)benzenesulfonate?
benzenesulfonyl 2-(2,4,6-trimethylbenzoyl)benzenesulfonate has a molecular weight of 444.53 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl 2-(2,4,6-trimethylbenzoyl)benzenesulfonate is sourced from PubChem (CID 54016782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).