4-chloro-2-(3-ethylsulfonylpropoxy)benzonitrile

C12H14ClNO3S — CID 80708974

IUPAC4-chloro-2-(3-ethylsulfonylpropoxy)benzonitrile
SMILESCCS(=O)(=O)CCCOc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H14ClNO3S/c1-2-18(15,16)7-3-6-17-12-8-11(13)5-4-10(12)9-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyMRNNDFMTLXOQKV-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.42
Rot. Bonds6

About 4-chloro-2-(3-ethylsulfonylpropoxy)benzonitrile

4-chloro-2-(3-ethylsulfonylpropoxy)benzonitrile (PubChem CID 80708974) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 4-chloro-2-(3-ethylsulfonylpropoxy)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(3-ethylsulfonylpropoxy)benzonitrile
PubChem CID80708974
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name4-chloro-2-(3-ethylsulfonylpropoxy)benzonitrile
SMILESCCS(=O)(=O)CCCOc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H14ClNO3S/c1-2-18(15,16)7-3-6-17-12-8-11(13)5-4-10(12)9-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyMRNNDFMTLXOQKV-UHFFFAOYSA-N
XLogP2.42
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-pentoxybenzonitrile
CID 63094612
4-chloro-2-ethoxybenzonitrile
CID 22721189
4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile
CID 80708576
4-chloro-2-(chloromethoxy)benzonitrile
CID 130564109
4-chloro-2-(methylsulfanylmethoxy)benzonitrile
CID 130678052
5-(5-chloro-2-cyanophenoxy)pentanehydrazide
CID 113277477
2-butoxy-4-methylsulfonylbenzonitrile
CID 59169933
N-tert-butyl-2-(5-chloro-2-cyanophenoxy)acetamide
CID 80708020
3-(5-chloro-2-cyanophenoxy)propanehydrazide
CID 114324002
2-(3-aminopropoxy)-5-chlorobenzonitrile
CID 62493723
2-[(E)-but-2-enoxy]-4-chlorobenzonitrile
CID 63093930
3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile
CID 65093173

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-ethylsulfonylpropoxy)benzonitrile?
The IUPAC name of 4-chloro-2-(3-ethylsulfonylpropoxy)benzonitrile (CID 80708974) is 4-chloro-2-(3-ethylsulfonylpropoxy)benzonitrile.
What is the SMILES notation for 4-chloro-2-(3-ethylsulfonylpropoxy)benzonitrile?
The canonical SMILES for 4-chloro-2-(3-ethylsulfonylpropoxy)benzonitrile is CCS(=O)(=O)CCCOc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-(3-ethylsulfonylpropoxy)benzonitrile?
The InChIKey is MRNNDFMTLXOQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-2-18(15,16)7-3-6-17-12-8-11(13)5-4-10(12)9-14/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 4-chloro-2-(3-ethylsulfonylpropoxy)benzonitrile?
4-chloro-2-(3-ethylsulfonylpropoxy)benzonitrile has a molecular weight of 287.77 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-ethylsulfonylpropoxy)benzonitrile is sourced from PubChem (CID 80708974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).