(4-methylphenyl)sulfonyl sulfate

C7H7O6S2- — CID 23103740

IUPAC(4-methylphenyl)sulfonyl sulfate
SMILESCc1ccc(S(=O)(=O)OS(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O6S2/c1-6-2-4-7(5-3-6)14(8,9)13-15(10,11)12/h2-5H,1H3,(H,10,11,12)/p-1
InChIKeyRLYXFYKZPNHYCO-UHFFFAOYSA-M
MW251.26 g/mol
LogP0.16
Rot. Bonds3

About (4-methylphenyl)sulfonyl sulfate

(4-methylphenyl)sulfonyl sulfate (PubChem CID 23103740) has the molecular formula C7H7O6S2- and a molecular weight of 251.26 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl sulfate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl sulfate
PubChem CID23103740
Molecular FormulaC7H7O6S2-
Molecular Weight251.26 g/mol
Exact Mass250.97
IUPAC Name(4-methylphenyl)sulfonyl sulfate
SMILESCc1ccc(S(=O)(=O)OS(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O6S2/c1-6-2-4-7(5-3-6)14(8,9)13-15(10,11)12/h2-5H,1H3,(H,10,11,12)/p-1
InChIKeyRLYXFYKZPNHYCO-UHFFFAOYSA-M
XLogP0.16
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate
CID 140663364
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
amino 4-methylbenzenesulfonate
CID 10965249
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
[4,6-bis-(4-methylphenyl)sulfonyloxy-1,3,5,2,4,6-trioxatriborinan-2-yl] 4-methylbenzenesulfonate
CID 142383345
methanidyl 4-methylbenzenesulfonate;rutherfordium
CID 169042179
bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate
CID 16703717
(4-methylbenzoyl)sulfonyl 4-methylbenzenesulfonate
CID 87914753
silyloxy 4-methylbenzenesulfonate
CID 131716836
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
CID 159322206
CID 172832432
CID 172832432

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl sulfate?
The IUPAC name of (4-methylphenyl)sulfonyl sulfate (CID 23103740) is (4-methylphenyl)sulfonyl sulfate.
What is the SMILES notation for (4-methylphenyl)sulfonyl sulfate?
The canonical SMILES for (4-methylphenyl)sulfonyl sulfate is Cc1ccc(S(=O)(=O)OS(=O)(=O)[O-])cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl sulfate?
The InChIKey is RLYXFYKZPNHYCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O6S2/c1-6-2-4-7(5-3-6)14(8,9)13-15(10,11)12/h2-5H,1H3,(H,10,11,12)/p-1.
What are the key properties of (4-methylphenyl)sulfonyl sulfate?
(4-methylphenyl)sulfonyl sulfate has a molecular weight of 251.26 g/mol, XLogP of 0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl sulfate is sourced from PubChem (CID 23103740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).