bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl 4-methylbenzenesulfonate

C28H30O7S — CID 87667371

IUPACbis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)cc1
InChIInChI=1S/C28H30O7S/c1-18-6-16-23(17-7-18)36(33,34)35-24(19-8-12-21(13-9-19)25(29)27(2,3)31)20-10-14-22(15-11-20)26(30)28(4,5)32/h6-17,24,31-32H,1-5H3
InChIKeySIIYBJUWEFITHK-UHFFFAOYSA-N
MW510.61 g/mol
LogP4.40
Rot. Bonds9

About bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl 4-methylbenzenesulfonate

bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl 4-methylbenzenesulfonate (PubChem CID 87667371) has the molecular formula C28H30O7S and a molecular weight of 510.61 g/mol. Its IUPAC name is bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namebis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl 4-methylbenzenesulfonate
PubChem CID87667371
Molecular FormulaC28H30O7S
Molecular Weight510.61 g/mol
Exact Mass510.17
IUPAC Namebis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)cc1
InChIInChI=1S/C28H30O7S/c1-18-6-16-23(17-7-18)36(33,34)35-24(19-8-12-21(13-9-19)25(29)27(2,3)31)20-10-14-22(15-11-20)26(30)28(4,5)32/h6-17,24,31-32H,1-5H3
InChIKeySIIYBJUWEFITHK-UHFFFAOYSA-N
XLogP4.40
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate
CID 88686253
[1,3-bis(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxopropyl] 4-methylbenzenesulfonate
CID 135071472
2-hydroxy-2-methyl-1-[4-[(4-methylphenyl)methyl]phenyl]propan-1-one
CID 164767991
[[4-(2-hydroxy-2-methylpropanoyl)phenyl]-phenylmethyl] hypoiodite
CID 143790931
1-[4-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69040394
2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]-triethylsilyloxymethyl]phenyl]-2-methylpropan-1-one
CID 69038350
[1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate
CID 102295014
[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
CID 102065222
[2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate
CID 58205278
2-hydroxy-1-[4-(1-hydroxyethyl)phenyl]-2-methylpropan-1-one
CID 66718665
benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 14402818
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291

Frequently Asked Questions

What is the IUPAC name of bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl 4-methylbenzenesulfonate (CID 87667371) is bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)cc1.
What is the InChIKey of bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl 4-methylbenzenesulfonate?
The InChIKey is SIIYBJUWEFITHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O7S/c1-18-6-16-23(17-7-18)36(33,34)35-24(19-8-12-21(13-9-19)25(29)27(2,3)31)20-10-14-22(15-11-20)26(30)28(4,5)32/h6-17,24,31-32H,1-5H3.
What are the key properties of bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl 4-methylbenzenesulfonate?
bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl 4-methylbenzenesulfonate has a molecular weight of 510.61 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87667371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).