[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl methanesulfonate

C13H17NO4S — CID 118484664

IUPAC[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl methanesulfonate
SMILESCOc1ccc(C(C)(C)C#N)cc1COS(C)(=O)=O
InChIInChI=1S/C13H17NO4S/c1-13(2,9-14)11-5-6-12(17-3)10(7-11)8-18-19(4,15)16/h5-7H,8H2,1-4H3
InChIKeyHOEHIAGBOYSUHY-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.97
Rot. Bonds5

About [5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl methanesulfonate

[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl methanesulfonate (PubChem CID 118484664) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is [5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl methanesulfonate
PubChem CID118484664
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl methanesulfonate
SMILESCOc1ccc(C(C)(C)C#N)cc1COS(C)(=O)=O
InChIInChI=1S/C13H17NO4S/c1-13(2,9-14)11-5-6-12(17-3)10(7-11)8-18-19(4,15)16/h5-7H,8H2,1-4H3
InChIKeyHOEHIAGBOYSUHY-UHFFFAOYSA-N
XLogP1.97
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethoxyphenyl)methyl methanesulfonate;ethane
CID 90981417
4-tert-butyl-1-methoxy-2-(methylsulfonylmethyl)benzene
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2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile
CID 82077904
2-(3-fluoro-4-methoxyphenyl)-2-methylpropanenitrile
CID 82075819
(5-tert-butyl-2-methoxyphenyl)methyl-methylcyanamide
CID 117043311
(6-bromo-2-fluoro-3-methoxyphenyl)methyl methanesulfonate
CID 165130854
[2-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxoethyl] methanesulfonate
CID 87402975
(2-fluoro-3-methoxyphenyl)methyl methanesulfonate
CID 59479330
(5-tert-butyl-2-methoxyphenyl)methanethiol
CID 83533648
(5-tert-butyl-2-methoxyphenyl)methanamine
CID 82075869
1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene
CID 19042683
(2-cyanophenyl)methyl methanesulfonate
CID 107936439

Frequently Asked Questions

What is the IUPAC name of [5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl methanesulfonate?
The IUPAC name of [5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl methanesulfonate (CID 118484664) is [5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl methanesulfonate.
What is the SMILES notation for [5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl methanesulfonate?
The canonical SMILES for [5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl methanesulfonate is COc1ccc(C(C)(C)C#N)cc1COS(C)(=O)=O.
What is the InChIKey of [5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl methanesulfonate?
The InChIKey is HOEHIAGBOYSUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-13(2,9-14)11-5-6-12(17-3)10(7-11)8-18-19(4,15)16/h5-7H,8H2,1-4H3.
What are the key properties of [5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl methanesulfonate?
[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl methanesulfonate has a molecular weight of 283.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl methanesulfonate is sourced from PubChem (CID 118484664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).