[4-[tert-butylsulfonyl(diazo)methyl]sulfonylphenyl] acetate

C13H16N2O6S2 — CID 22460349

IUPAC[4-[tert-butylsulfonyl(diazo)methyl]sulfonylphenyl] acetate
SMILESCC(=O)Oc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)C(C)(C)C)cc1
InChIInChI=1S/C13H16N2O6S2/c1-9(16)21-10-5-7-11(8-6-10)22(17,18)12(15-14)23(19,20)13(2,3)4/h5-8H,1-4H3
InChIKeyMSYHTEHQPWEJTF-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.18
Rot. Bonds2

About [4-[tert-butylsulfonyl(diazo)methyl]sulfonylphenyl] acetate

[4-[tert-butylsulfonyl(diazo)methyl]sulfonylphenyl] acetate (PubChem CID 22460349) has the molecular formula C13H16N2O6S2 and a molecular weight of 360.41 g/mol. Its IUPAC name is [4-[tert-butylsulfonyl(diazo)methyl]sulfonylphenyl] acetate.

Molecular Properties

Compound Name[4-[tert-butylsulfonyl(diazo)methyl]sulfonylphenyl] acetate
PubChem CID22460349
Molecular FormulaC13H16N2O6S2
Molecular Weight360.41 g/mol
Exact Mass360.04
IUPAC Name[4-[tert-butylsulfonyl(diazo)methyl]sulfonylphenyl] acetate
SMILESCC(=O)Oc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)C(C)(C)C)cc1
InChIInChI=1S/C13H16N2O6S2/c1-9(16)21-10-5-7-11(8-6-10)22(17,18)12(15-14)23(19,20)13(2,3)4/h5-8H,1-4H3
InChIKeyMSYHTEHQPWEJTF-UHFFFAOYSA-N
XLogP1.18
TPSA130.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-acetyloxyphenyl)sulfonyl-diazomethyl]sulfonylphenyl] acetate;1-[diazo-(2,4-difluorophenyl)sulfonylmethyl]sulfonyl-2,4-difluorobenzene;1-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-4-fluorobenzene;1-[diazo-(4-nitrophenyl)sulfonylmethyl]sulfonyl-4-nitrobenzene
CID 159001535
[4-[(4-benzoyloxyphenyl)sulfonyl-diazomethyl]sulfonylphenyl] benzoate
CID 22460302
ethyl 3-(4-acetyloxyphenyl)-2-diazo-3-oxopropanoate
CID 54009034
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
(4-chlorophenyl) acetate
CID 13410
(4-methylphenyl) acetate;zinc
CID 159589232
lithium;hydride;phenyl acetate
CID 173276859
[4-[[4-(tert-butylsulfamoyl)phenyl]carbamoyl]phenyl] acetate
CID 1311332
[4-(disulfanyl)phenyl] acetate
CID 175006225
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
[4-[2-(4-acetyloxyphenyl)-1,1,1-trifluoropropan-2-yl]phenyl] acetate
CID 141290260

Frequently Asked Questions

What is the IUPAC name of [4-[tert-butylsulfonyl(diazo)methyl]sulfonylphenyl] acetate?
The IUPAC name of [4-[tert-butylsulfonyl(diazo)methyl]sulfonylphenyl] acetate (CID 22460349) is [4-[tert-butylsulfonyl(diazo)methyl]sulfonylphenyl] acetate.
What is the SMILES notation for [4-[tert-butylsulfonyl(diazo)methyl]sulfonylphenyl] acetate?
The canonical SMILES for [4-[tert-butylsulfonyl(diazo)methyl]sulfonylphenyl] acetate is CC(=O)Oc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-[tert-butylsulfonyl(diazo)methyl]sulfonylphenyl] acetate?
The InChIKey is MSYHTEHQPWEJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6S2/c1-9(16)21-10-5-7-11(8-6-10)22(17,18)12(15-14)23(19,20)13(2,3)4/h5-8H,1-4H3.
What are the key properties of [4-[tert-butylsulfonyl(diazo)methyl]sulfonylphenyl] acetate?
[4-[tert-butylsulfonyl(diazo)methyl]sulfonylphenyl] acetate has a molecular weight of 360.41 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[tert-butylsulfonyl(diazo)methyl]sulfonylphenyl] acetate is sourced from PubChem (CID 22460349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).