2-[3-(4-methoxyphenoxy)propylsulfonyl]acetonitrile

C12H15NO4S — CID 82180996

IUPAC2-[3-(4-methoxyphenoxy)propylsulfonyl]acetonitrile
SMILESCOc1ccc(OCCCS(=O)(=O)CC#N)cc1
InChIInChI=1S/C12H15NO4S/c1-16-11-3-5-12(6-4-11)17-8-2-9-18(14,15)10-7-13/h3-6H,2,8-10H2,1H3
InChIKeyBDUDKFSQHHNWNQ-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.40
Rot. Bonds7

About 2-[3-(4-methoxyphenoxy)propylsulfonyl]acetonitrile

2-[3-(4-methoxyphenoxy)propylsulfonyl]acetonitrile (PubChem CID 82180996) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenoxy)propylsulfonyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-methoxyphenoxy)propylsulfonyl]acetonitrile
PubChem CID82180996
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-[3-(4-methoxyphenoxy)propylsulfonyl]acetonitrile
SMILESCOc1ccc(OCCCS(=O)(=O)CC#N)cc1
InChIInChI=1S/C12H15NO4S/c1-16-11-3-5-12(6-4-11)17-8-2-9-18(14,15)10-7-13/h3-6H,2,8-10H2,1H3
InChIKeyBDUDKFSQHHNWNQ-UHFFFAOYSA-N
XLogP1.40
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-chlorophenoxy)propylsulfonyl]acetonitrile
CID 82180993
2-[2-(4-methylphenoxy)ethylsulfonyl]acetonitrile
CID 82180986
2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid
CID 82180471
3-[3-(4-methylphenoxy)propylsulfonyl]propanenitrile
CID 82181574
3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate
CID 101477557
4-[3-(2-methylsulfonylethylsulfonyl)propoxy]benzonitrile
CID 64691200
2-(4-methoxyphenoxy)ethanesulfonyl chloride
CID 54594527
sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
CID 173443474
3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604
[4-(3-ethylsulfonylpropoxy)phenyl]methanamine
CID 64697792
1-(chloromethyl)-4-(3-ethylsulfonylpropoxy)benzene
CID 65098386
3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 65095768

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenoxy)propylsulfonyl]acetonitrile?
The IUPAC name of 2-[3-(4-methoxyphenoxy)propylsulfonyl]acetonitrile (CID 82180996) is 2-[3-(4-methoxyphenoxy)propylsulfonyl]acetonitrile.
What is the SMILES notation for 2-[3-(4-methoxyphenoxy)propylsulfonyl]acetonitrile?
The canonical SMILES for 2-[3-(4-methoxyphenoxy)propylsulfonyl]acetonitrile is COc1ccc(OCCCS(=O)(=O)CC#N)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenoxy)propylsulfonyl]acetonitrile?
The InChIKey is BDUDKFSQHHNWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-16-11-3-5-12(6-4-11)17-8-2-9-18(14,15)10-7-13/h3-6H,2,8-10H2,1H3.
What are the key properties of 2-[3-(4-methoxyphenoxy)propylsulfonyl]acetonitrile?
2-[3-(4-methoxyphenoxy)propylsulfonyl]acetonitrile has a molecular weight of 269.32 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenoxy)propylsulfonyl]acetonitrile is sourced from PubChem (CID 82180996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).