tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate

C14H17NO4S — CID 116688160

IUPACtert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)Cc1ccccc1C#N
InChIInChI=1S/C14H17NO4S/c1-14(2,3)19-13(16)10-20(17,18)9-12-7-5-4-6-11(12)8-15/h4-7H,9-10H2,1-3H3
InChIKeyWLQVIWHOKNSTIW-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.81
Rot. Bonds4

About tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate

tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate (PubChem CID 116688160) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate
PubChem CID116688160
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Nametert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)Cc1ccccc1C#N
InChIInChI=1S/C14H17NO4S/c1-14(2,3)19-13(16)10-20(17,18)9-12-7-5-4-6-11(12)8-15/h4-7H,9-10H2,1-3H3
InChIKeyWLQVIWHOKNSTIW-UHFFFAOYSA-N
XLogP1.81
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[2-(2-cyanophenyl)ethoxy]propanoate
CID 175204212
tert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate
CID 107350210
methyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate
CID 107120019
3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 64915535
3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]furan-2-carboxylic acid
CID 116686614
2-[(2-cyanophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
CID 39159153
N-butyl-2-[(2-cyanophenyl)methylsulfonyl]acetamide
CID 82177601
2-[(2-oxo-2-thiophen-2-ylethyl)sulfonylmethyl]benzonitrile
CID 82178434
tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate
CID 116688148
methyl 2-[1-[(2-cyanophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776668
2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile
CID 167686431
2-[(2-cyanophenyl)methylsulfonyl]-N-(2-ethoxyphenyl)acetamide
CID 1412164

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate?
The IUPAC name of tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate (CID 116688160) is tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate.
What is the SMILES notation for tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate?
The canonical SMILES for tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate is CC(C)(C)OC(=O)CS(=O)(=O)Cc1ccccc1C#N.
What is the InChIKey of tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate?
The InChIKey is WLQVIWHOKNSTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-14(2,3)19-13(16)10-20(17,18)9-12-7-5-4-6-11(12)8-15/h4-7H,9-10H2,1-3H3.
What are the key properties of tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate?
tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate has a molecular weight of 295.36 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate is sourced from PubChem (CID 116688160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).