methyl 6-(benzenesulfonyl)-6-cyano-7-methyloctanoate

C17H23NO4S — CID 22443881

IUPACmethyl 6-(benzenesulfonyl)-6-cyano-7-methyloctanoate
SMILESCOC(=O)CCCCC(C#N)(C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H23NO4S/c1-14(2)17(13-18,12-8-7-11-16(19)22-3)23(20,21)15-9-5-4-6-10-15/h4-6,9-10,14H,7-8,11-12H2,1-3H3
InChIKeyWUBISNBFEJMETF-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.11
Rot. Bonds8

About methyl 6-(benzenesulfonyl)-6-cyano-7-methyloctanoate

methyl 6-(benzenesulfonyl)-6-cyano-7-methyloctanoate (PubChem CID 22443881) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is methyl 6-(benzenesulfonyl)-6-cyano-7-methyloctanoate.

Molecular Properties

Compound Namemethyl 6-(benzenesulfonyl)-6-cyano-7-methyloctanoate
PubChem CID22443881
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Namemethyl 6-(benzenesulfonyl)-6-cyano-7-methyloctanoate
SMILESCOC(=O)CCCCC(C#N)(C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H23NO4S/c1-14(2)17(13-18,12-8-7-11-16(19)22-3)23(20,21)15-9-5-4-6-10-15/h4-6,9-10,14H,7-8,11-12H2,1-3H3
InChIKeyWUBISNBFEJMETF-UHFFFAOYSA-N
XLogP3.11
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of methyl 6-(benzenesulfonyl)-6-cyano-7-methyloctanoate?
The IUPAC name of methyl 6-(benzenesulfonyl)-6-cyano-7-methyloctanoate (CID 22443881) is methyl 6-(benzenesulfonyl)-6-cyano-7-methyloctanoate.
What is the SMILES notation for methyl 6-(benzenesulfonyl)-6-cyano-7-methyloctanoate?
The canonical SMILES for methyl 6-(benzenesulfonyl)-6-cyano-7-methyloctanoate is COC(=O)CCCCC(C#N)(C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 6-(benzenesulfonyl)-6-cyano-7-methyloctanoate?
The InChIKey is WUBISNBFEJMETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-14(2)17(13-18,12-8-7-11-16(19)22-3)23(20,21)15-9-5-4-6-10-15/h4-6,9-10,14H,7-8,11-12H2,1-3H3.
What are the key properties of methyl 6-(benzenesulfonyl)-6-cyano-7-methyloctanoate?
methyl 6-(benzenesulfonyl)-6-cyano-7-methyloctanoate has a molecular weight of 337.44 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(benzenesulfonyl)-6-cyano-7-methyloctanoate is sourced from PubChem (CID 22443881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).