(2,6-dimethylphenyl)sulfonyl 2,6-dimethylbenzenesulfonate

C16H18O5S2 — CID 87941764

IUPAC(2,6-dimethylphenyl)sulfonyl 2,6-dimethylbenzenesulfonate
SMILESCc1cccc(C)c1S(=O)(=O)OS(=O)(=O)c1c(C)cccc1C
InChIInChI=1S/C16H18O5S2/c1-11-7-5-8-12(2)15(11)22(17,18)21-23(19,20)16-13(3)9-6-10-14(16)4/h5-10H,1-4H3
InChIKeyKKULLDKZJJWAGD-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.01
Rot. Bonds4

About (2,6-dimethylphenyl)sulfonyl 2,6-dimethylbenzenesulfonate

(2,6-dimethylphenyl)sulfonyl 2,6-dimethylbenzenesulfonate (PubChem CID 87941764) has the molecular formula C16H18O5S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2,6-dimethylphenyl)sulfonyl 2,6-dimethylbenzenesulfonate.

Molecular Properties

Compound Name(2,6-dimethylphenyl)sulfonyl 2,6-dimethylbenzenesulfonate
PubChem CID87941764
Molecular FormulaC16H18O5S2
Molecular Weight354.45 g/mol
Exact Mass354.06
IUPAC Name(2,6-dimethylphenyl)sulfonyl 2,6-dimethylbenzenesulfonate
SMILESCc1cccc(C)c1S(=O)(=O)OS(=O)(=O)c1c(C)cccc1C
InChIInChI=1S/C16H18O5S2/c1-11-7-5-8-12(2)15(11)22(17,18)21-23(19,20)16-13(3)9-6-10-14(16)4/h5-10H,1-4H3
InChIKeyKKULLDKZJJWAGD-UHFFFAOYSA-N
XLogP3.01
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dimethylbenzenesulfonate
CID 3015432
potassium 2,6-dimethylbenzenesulfonate
CID 23703042
calcium;2,6-dimethylbenzenesulfonic acid;hydride
CID 174636725
[benzyl(trimethyl)-λ5-phosphanyl] 2,6-dimethylbenzenesulfonate
CID 139937907
bis(2,6-dimethylphenyl) sulfate
CID 150501347
2,3-dimethylbenzenesulfonoperoxoic acid
CID 175563588
2-tert-butylsulfonyl-1-methoxy-3-methylbenzene
CID 10900810
[(2,6-dimethylphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
CID 87493131
sulfuric acid;bis(1,2-xylene)
CID 174805286
2-methyl-6-propan-2-ylbenzenesulfonamide
CID 43173644
2,6-dimethylbenzenesulfonic acid;pyrimidine
CID 175398711
2-chloro-N,6-dimethylbenzenesulfonamide
CID 58436447

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)sulfonyl 2,6-dimethylbenzenesulfonate?
The IUPAC name of (2,6-dimethylphenyl)sulfonyl 2,6-dimethylbenzenesulfonate (CID 87941764) is (2,6-dimethylphenyl)sulfonyl 2,6-dimethylbenzenesulfonate.
What is the SMILES notation for (2,6-dimethylphenyl)sulfonyl 2,6-dimethylbenzenesulfonate?
The canonical SMILES for (2,6-dimethylphenyl)sulfonyl 2,6-dimethylbenzenesulfonate is Cc1cccc(C)c1S(=O)(=O)OS(=O)(=O)c1c(C)cccc1C.
What is the InChIKey of (2,6-dimethylphenyl)sulfonyl 2,6-dimethylbenzenesulfonate?
The InChIKey is KKULLDKZJJWAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5S2/c1-11-7-5-8-12(2)15(11)22(17,18)21-23(19,20)16-13(3)9-6-10-14(16)4/h5-10H,1-4H3.
What are the key properties of (2,6-dimethylphenyl)sulfonyl 2,6-dimethylbenzenesulfonate?
(2,6-dimethylphenyl)sulfonyl 2,6-dimethylbenzenesulfonate has a molecular weight of 354.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)sulfonyl 2,6-dimethylbenzenesulfonate is sourced from PubChem (CID 87941764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).