5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride

C14H18ClNO3S — CID 65471384

IUPAC5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride
SMILESCc1cc(C#N)cc(C)c1OCCCCCS(=O)(=O)Cl
InChIInChI=1S/C14H18ClNO3S/c1-11-8-13(10-16)9-12(2)14(11)19-6-4-3-5-7-20(15,17)18/h8-9H,3-7H2,1-2H3
InChIKeyKKDWTYDAFNHWKF-UHFFFAOYSA-N
MW315.82 g/mol
LogP3.29
Rot. Bonds7

About 5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride

5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride (PubChem CID 65471384) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride.

Molecular Properties

Compound Name5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride
PubChem CID65471384
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride
SMILESCc1cc(C#N)cc(C)c1OCCCCCS(=O)(=O)Cl
InChIInChI=1S/C14H18ClNO3S/c1-11-8-13(10-16)9-12(2)14(11)19-6-4-3-5-7-20(15,17)18/h8-9H,3-7H2,1-2H3
InChIKeyKKDWTYDAFNHWKF-UHFFFAOYSA-N
XLogP3.29
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 53.29
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-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
CID 103867927
3,5-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzonitrile
CID 106724797
6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid
CID 65454851
4-hept-6-ynoxy-3,5-dimethylbenzonitrile
CID 19804371
3,5-dimethyl-4-(3-oxopropoxy)benzonitrile
CID 65470226
3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile
CID 113326406
6-(2,3,5,6-tetrafluorophenoxy)hexane-1-sulfonyl chloride
CID 103290434
methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate
CID 65454282
4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile
CID 103482555
2-(4-cyano-2,6-dimethylphenoxy)acetic acid
CID 65455986
3,5-dimethyl-4-(2-methylpropoxy)benzonitrile
CID 65454303
4-(dimethylaminosulfanylmethoxy)-3,5-dimethylbenzonitrile
CID 91583989

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride?
The IUPAC name of 5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride (CID 65471384) is 5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride.
What is the SMILES notation for 5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride?
The canonical SMILES for 5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride is Cc1cc(C#N)cc(C)c1OCCCCCS(=O)(=O)Cl.
What is the InChIKey of 5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride?
The InChIKey is KKDWTYDAFNHWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-11-8-13(10-16)9-12(2)14(11)19-6-4-3-5-7-20(15,17)18/h8-9H,3-7H2,1-2H3.
What are the key properties of 5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride?
5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride has a molecular weight of 315.82 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride is sourced from PubChem (CID 65471384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).