[4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate

C22H20O8S2 — CID 14275063

IUPAC[4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate
SMILESCC(=O)c1c(O)cc(OS(=O)(=O)c2ccc(C)cc2)cc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H20O8S2/c1-14-4-8-18(9-5-14)31(25,26)29-17-12-20(24)22(16(3)23)21(13-17)30-32(27,28)19-10-6-15(2)7-11-19/h4-13,24H,1-3H3
InChIKeyQUIXGICVBRKJCD-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.75
Rot. Bonds7

About [4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate

[4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate (PubChem CID 14275063) has the molecular formula C22H20O8S2 and a molecular weight of 476.53 g/mol. Its IUPAC name is [4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate
PubChem CID14275063
Molecular FormulaC22H20O8S2
Molecular Weight476.53 g/mol
Exact Mass476.06
IUPAC Name[4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate
SMILESCC(=O)c1c(O)cc(OS(=O)(=O)c2ccc(C)cc2)cc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H20O8S2/c1-14-4-8-18(9-5-14)31(25,26)29-17-12-20(24)22(16(3)23)21(13-17)30-32(27,28)19-10-6-15(2)7-11-19/h4-13,24H,1-3H3
InChIKeyQUIXGICVBRKJCD-UHFFFAOYSA-N
XLogP3.75
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenesulfonate
CID 135699001
[4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate
CID 54269064
(2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate
CID 3827839
(3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate
CID 46895395
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
phosphanyl 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoate
CID 88673399
(4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate
CID 156630507
4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45314286
[4-[[(E)-2-[3-hydroxy-4-(4-methylphenyl)sulfonyloxyphenyl]ethenyl]sulfonylmethyl]phenyl] 4-methylbenzenesulfonate
CID 175214980
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
CID 22352895

Frequently Asked Questions

What is the IUPAC name of [4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate (CID 14275063) is [4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate is CC(=O)c1c(O)cc(OS(=O)(=O)c2ccc(C)cc2)cc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is QUIXGICVBRKJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O8S2/c1-14-4-8-18(9-5-14)31(25,26)29-17-12-20(24)22(16(3)23)21(13-17)30-32(27,28)19-10-6-15(2)7-11-19/h4-13,24H,1-3H3.
What are the key properties of [4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate?
[4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 476.53 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 14275063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).