(4-methylbenzoyl)sulfonyl 4-methylbenzenesulfonate

C15H14O6S2 — CID 87914753

IUPAC(4-methylbenzoyl)sulfonyl 4-methylbenzenesulfonate
SMILESCc1ccc(C(=O)S(=O)(=O)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C15H14O6S2/c1-11-3-7-13(8-4-11)15(16)23(19,20)21-22(17,18)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyHKJKSEXJFNTQQH-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.18
Rot. Bonds4

About (4-methylbenzoyl)sulfonyl 4-methylbenzenesulfonate

(4-methylbenzoyl)sulfonyl 4-methylbenzenesulfonate (PubChem CID 87914753) has the molecular formula C15H14O6S2 and a molecular weight of 354.41 g/mol. Its IUPAC name is (4-methylbenzoyl)sulfonyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-methylbenzoyl)sulfonyl 4-methylbenzenesulfonate
PubChem CID87914753
Molecular FormulaC15H14O6S2
Molecular Weight354.41 g/mol
Exact Mass354.02
IUPAC Name(4-methylbenzoyl)sulfonyl 4-methylbenzenesulfonate
SMILESCc1ccc(C(=O)S(=O)(=O)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C15H14O6S2/c1-11-3-7-13(8-4-11)15(16)23(19,20)21-22(17,18)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyHKJKSEXJFNTQQH-UHFFFAOYSA-N
XLogP2.18
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)sulfonyl sulfate
CID 23103740
(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate
CID 87356365
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
amino 4-methylbenzenesulfonate
CID 10965249
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
(4-methylphenyl)sulfonyl 2-hydroxyacetate
CID 154101157
bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950
4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45314286
methanidyl 4-methylbenzenesulfonate;rutherfordium
CID 169042179
bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate
CID 16703717
bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate
CID 140663364

Frequently Asked Questions

What is the IUPAC name of (4-methylbenzoyl)sulfonyl 4-methylbenzenesulfonate?
The IUPAC name of (4-methylbenzoyl)sulfonyl 4-methylbenzenesulfonate (CID 87914753) is (4-methylbenzoyl)sulfonyl 4-methylbenzenesulfonate.
What is the SMILES notation for (4-methylbenzoyl)sulfonyl 4-methylbenzenesulfonate?
The canonical SMILES for (4-methylbenzoyl)sulfonyl 4-methylbenzenesulfonate is Cc1ccc(C(=O)S(=O)(=O)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (4-methylbenzoyl)sulfonyl 4-methylbenzenesulfonate?
The InChIKey is HKJKSEXJFNTQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6S2/c1-11-3-7-13(8-4-11)15(16)23(19,20)21-22(17,18)14-9-5-12(2)6-10-14/h3-10H,1-2H3.
What are the key properties of (4-methylbenzoyl)sulfonyl 4-methylbenzenesulfonate?
(4-methylbenzoyl)sulfonyl 4-methylbenzenesulfonate has a molecular weight of 354.41 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylbenzoyl)sulfonyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87914753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).