tert-butyl 3-(6-cyanonaphthalen-2-yl)sulfonylpropanoate

C18H19NO4S — CID 66853285

IUPACtert-butyl 3-(6-cyanonaphthalen-2-yl)sulfonylpropanoate
SMILESCC(C)(C)OC(=O)CCS(=O)(=O)c1ccc2cc(C#N)ccc2c1
InChIInChI=1S/C18H19NO4S/c1-18(2,3)23-17(20)8-9-24(21,22)16-7-6-14-10-13(12-19)4-5-15(14)11-16/h4-7,10-11H,8-9H2,1-3H3
InChIKeyOFDRLZGNXVPQAP-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl 3-(6-cyanonaphthalen-2-yl)sulfonylpropanoate

tert-butyl 3-(6-cyanonaphthalen-2-yl)sulfonylpropanoate (PubChem CID 66853285) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is tert-butyl 3-(6-cyanonaphthalen-2-yl)sulfonylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(6-cyanonaphthalen-2-yl)sulfonylpropanoate
PubChem CID66853285
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Nametert-butyl 3-(6-cyanonaphthalen-2-yl)sulfonylpropanoate
SMILESCC(C)(C)OC(=O)CCS(=O)(=O)c1ccc2cc(C#N)ccc2c1
InChIInChI=1S/C18H19NO4S/c1-18(2,3)23-17(20)8-9-24(21,22)16-7-6-14-10-13(12-19)4-5-15(14)11-16/h4-7,10-11H,8-9H2,1-3H3
InChIKeyOFDRLZGNXVPQAP-UHFFFAOYSA-N
XLogP3.22
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-cyanoisoindole-2-carboxylate
CID 66726851
methyl 3-(6-chloronaphthalen-2-yl)sulfonylpropanoate
CID 11335965
tert-butyl 3-(4-cyano-2-ethoxyphenoxy)propanoate
CID 116659181
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(3-cyanoanilino)methylsulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 164579555
tert-butyl 4-(4-isocyano-3-methylphenyl)sulfonylbutanoate
CID 58559382
tert-butyl 3-thiophen-2-ylsulfonylpropanoate
CID 116662446
tert-butyl 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylate
CID 129205176
tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate
CID 58521827
(6-cyanonaphthalen-2-yl) decanoate
CID 597944
tert-butyl 2-(2-bromo-4-cyanophenoxy)acetate
CID 58521856
(6-cyanonaphthalen-2-yl) heptanoate
CID 22217405
tert-butyl N-[4-[(6-cyanonaphthalen-2-yl)methoxy]phenyl]carbamate
CID 139833156

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-cyanonaphthalen-2-yl)sulfonylpropanoate?
The IUPAC name of tert-butyl 3-(6-cyanonaphthalen-2-yl)sulfonylpropanoate (CID 66853285) is tert-butyl 3-(6-cyanonaphthalen-2-yl)sulfonylpropanoate.
What is the SMILES notation for tert-butyl 3-(6-cyanonaphthalen-2-yl)sulfonylpropanoate?
The canonical SMILES for tert-butyl 3-(6-cyanonaphthalen-2-yl)sulfonylpropanoate is CC(C)(C)OC(=O)CCS(=O)(=O)c1ccc2cc(C#N)ccc2c1.
What is the InChIKey of tert-butyl 3-(6-cyanonaphthalen-2-yl)sulfonylpropanoate?
The InChIKey is OFDRLZGNXVPQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-18(2,3)23-17(20)8-9-24(21,22)16-7-6-14-10-13(12-19)4-5-15(14)11-16/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(6-cyanonaphthalen-2-yl)sulfonylpropanoate?
tert-butyl 3-(6-cyanonaphthalen-2-yl)sulfonylpropanoate has a molecular weight of 345.42 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-cyanonaphthalen-2-yl)sulfonylpropanoate is sourced from PubChem (CID 66853285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).