tert-butyl (4-methylphenyl)sulfonylformate

C12H16O4S — CID 175694801

IUPACtert-butyl (4-methylphenyl)sulfonylformate
SMILESCc1ccc(S(=O)(=O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C12H16O4S/c1-9-5-7-10(8-6-9)17(14,15)11(13)16-12(2,3)4/h5-8H,1-4H3
InChIKeyFPXKCSCKQCFWKS-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.70
Rot. Bonds1

About tert-butyl (4-methylphenyl)sulfonylformate

tert-butyl (4-methylphenyl)sulfonylformate (PubChem CID 175694801) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is tert-butyl (4-methylphenyl)sulfonylformate.

Molecular Properties

Compound Nametert-butyl (4-methylphenyl)sulfonylformate
PubChem CID175694801
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Nametert-butyl (4-methylphenyl)sulfonylformate
SMILESCc1ccc(S(=O)(=O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C12H16O4S/c1-9-5-7-10(8-6-9)17(14,15)11(13)16-12(2,3)4/h5-8H,1-4H3
InChIKeyFPXKCSCKQCFWKS-UHFFFAOYSA-N
XLogP2.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
(4-methylphenyl)sulfonylformyl chloride
CID 12530344
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
2-trimethylsilylethyl (4-methylphenyl)sulfonylformate
CID 175391313
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate
CID 57478434
tert-butyl 2-[[(4-methylphenyl)-methylsulfanyl-oxo-λ6-sulfanylidene]amino]acetate
CID 10308556
tert-butyl N-(4-methylphenyl)sulfonyl-N-(propan-2-ylamino)carbamate
CID 15455853
tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 177466380
tert-butyl 2-diazenyl-2-(4-methylphenyl)sulfonylacetate
CID 175240201

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4-methylphenyl)sulfonylformate?
The IUPAC name of tert-butyl (4-methylphenyl)sulfonylformate (CID 175694801) is tert-butyl (4-methylphenyl)sulfonylformate.
What is the SMILES notation for tert-butyl (4-methylphenyl)sulfonylformate?
The canonical SMILES for tert-butyl (4-methylphenyl)sulfonylformate is Cc1ccc(S(=O)(=O)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (4-methylphenyl)sulfonylformate?
The InChIKey is FPXKCSCKQCFWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-9-5-7-10(8-6-9)17(14,15)11(13)16-12(2,3)4/h5-8H,1-4H3.
What are the key properties of tert-butyl (4-methylphenyl)sulfonylformate?
tert-butyl (4-methylphenyl)sulfonylformate has a molecular weight of 256.32 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4-methylphenyl)sulfonylformate is sourced from PubChem (CID 175694801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).