6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid

C14H17NO4S — CID 117097982

IUPAC6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid
SMILESN#Cc1ccc(CS(=O)(=O)CCCCCC(=O)O)cc1
InChIInChI=1S/C14H17NO4S/c15-10-12-5-7-13(8-6-12)11-20(18,19)9-3-1-2-4-14(16)17/h5-8H,1-4,9,11H2,(H,16,17)
InChIKeyXJHQYTFKWYSKMY-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.12
Rot. Bonds8

About 6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid

6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid (PubChem CID 117097982) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid.

Molecular Properties

Compound Name6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid
PubChem CID117097982
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid
SMILESN#Cc1ccc(CS(=O)(=O)CCCCCC(=O)O)cc1
InChIInChI=1S/C14H17NO4S/c15-10-12-5-7-13(8-6-12)11-20(18,19)9-3-1-2-4-14(16)17/h5-8H,1-4,9,11H2,(H,16,17)
InChIKeyXJHQYTFKWYSKMY-UHFFFAOYSA-N
XLogP2.12
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-benzylsulfonyloctanoic acid
CID 66874848
4-(3-phenylpropylsulfonylmethyl)benzonitrile
CID 82178242
4-(3-cyanopropylsulfonylmethyl)benzonitrile
CID 82183213
methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate
CID 64692445
4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile
CID 83519164
6-(4-cyanophenoxy)hexanoic acid
CID 22388922
6-[(4-cyanophenyl)sulfonylamino]hexanoic acid
CID 28530885
5-(4-carboxybutylsulfonylmethyl)furan-2-carboxylic acid
CID 82182720
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
6-(3-cyanopropylsulfonyl)hexanoic acid
CID 117097998
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
9-[2-(4-chlorophenyl)ethylsulfonyl]nonanoic acid
CID 70396517

Frequently Asked Questions

What is the IUPAC name of 6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid?
The IUPAC name of 6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid (CID 117097982) is 6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid.
What is the SMILES notation for 6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid?
The canonical SMILES for 6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid is N#Cc1ccc(CS(=O)(=O)CCCCCC(=O)O)cc1.
What is the InChIKey of 6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid?
The InChIKey is XJHQYTFKWYSKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c15-10-12-5-7-13(8-6-12)11-20(18,19)9-3-1-2-4-14(16)17/h5-8H,1-4,9,11H2,(H,16,17).
What are the key properties of 6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid?
6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid has a molecular weight of 295.36 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid is sourced from PubChem (CID 117097982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).