tert-butyl 2-methoxy-3-(2-phenylphenyl)sulfonyloxybenzoate

C24H24O6S — CID 158997105

IUPACtert-butyl 2-methoxy-3-(2-phenylphenyl)sulfonyloxybenzoate
SMILESCOc1c(OS(=O)(=O)c2ccccc2-c2ccccc2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C24H24O6S/c1-24(2,3)29-23(25)19-14-10-15-20(22(19)28-4)30-31(26,27)21-16-9-8-13-18(21)17-11-6-5-7-12-17/h5-16H,1-4H3
InChIKeyFHYLEXFGFWPJMW-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.09
Rot. Bonds6

About tert-butyl 2-methoxy-3-(2-phenylphenyl)sulfonyloxybenzoate

tert-butyl 2-methoxy-3-(2-phenylphenyl)sulfonyloxybenzoate (PubChem CID 158997105) has the molecular formula C24H24O6S and a molecular weight of 440.52 g/mol. Its IUPAC name is tert-butyl 2-methoxy-3-(2-phenylphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Nametert-butyl 2-methoxy-3-(2-phenylphenyl)sulfonyloxybenzoate
PubChem CID158997105
Molecular FormulaC24H24O6S
Molecular Weight440.52 g/mol
Exact Mass440.13
IUPAC Nametert-butyl 2-methoxy-3-(2-phenylphenyl)sulfonyloxybenzoate
SMILESCOc1c(OS(=O)(=O)c2ccccc2-c2ccccc2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C24H24O6S/c1-24(2,3)29-23(25)19-14-10-15-20(22(19)28-4)30-31(26,27)21-16-9-8-13-18(21)17-11-6-5-7-12-17/h5-16H,1-4H3
InChIKeyFHYLEXFGFWPJMW-UHFFFAOYSA-N
XLogP5.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methoxy-4-(2-phenylphenyl)sulfonyloxybenzoate
CID 39977799
tert-butyl 2,3,4-trimethoxybenzoate
CID 63897006
tert-butyl 4-(2-methoxyphenyl)benzoate
CID 134941633
2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
CID 54118881
tert-butyl 4-[2-(hydroxymethyl)-3-methoxyphenyl]benzoate
CID 178183491
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896
[3-[[3-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate
CID 142536543
tert-butyl 5-acetylnaphthalene-1-carboxylate
CID 155204418
2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonic acid
CID 140519484
(2-phenylphenyl) 2-bromobenzenesulfonate
CID 26946686
tert-butyl cyclohepta[f]indene-5-carboxylate
CID 154457537
[3-[[2-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate
CID 142536668

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methoxy-3-(2-phenylphenyl)sulfonyloxybenzoate?
The IUPAC name of tert-butyl 2-methoxy-3-(2-phenylphenyl)sulfonyloxybenzoate (CID 158997105) is tert-butyl 2-methoxy-3-(2-phenylphenyl)sulfonyloxybenzoate.
What is the SMILES notation for tert-butyl 2-methoxy-3-(2-phenylphenyl)sulfonyloxybenzoate?
The canonical SMILES for tert-butyl 2-methoxy-3-(2-phenylphenyl)sulfonyloxybenzoate is COc1c(OS(=O)(=O)c2ccccc2-c2ccccc2)cccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methoxy-3-(2-phenylphenyl)sulfonyloxybenzoate?
The InChIKey is FHYLEXFGFWPJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O6S/c1-24(2,3)29-23(25)19-14-10-15-20(22(19)28-4)30-31(26,27)21-16-9-8-13-18(21)17-11-6-5-7-12-17/h5-16H,1-4H3.
What are the key properties of tert-butyl 2-methoxy-3-(2-phenylphenyl)sulfonyloxybenzoate?
tert-butyl 2-methoxy-3-(2-phenylphenyl)sulfonyloxybenzoate has a molecular weight of 440.52 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methoxy-3-(2-phenylphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 158997105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).