9-(benzenesulfonamido)nonanoic acid

C15H23NO4S — CID 15052910

IUPAC9-(benzenesulfonamido)nonanoic acid
SMILESO=C(O)CCCCCCCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H23NO4S/c17-15(18)12-8-3-1-2-4-9-13-16-21(19,20)14-10-6-5-7-11-14/h5-7,10-11,16H,1-4,8-9,12-13H2,(H,17,18)
InChIKeyCHADKCBWJIDVLS-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.78
Rot. Bonds11

About 9-(benzenesulfonamido)nonanoic acid

9-(benzenesulfonamido)nonanoic acid (PubChem CID 15052910) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 9-(benzenesulfonamido)nonanoic acid.

Molecular Properties

Compound Name9-(benzenesulfonamido)nonanoic acid
PubChem CID15052910
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name9-(benzenesulfonamido)nonanoic acid
SMILESO=C(O)CCCCCCCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H23NO4S/c17-15(18)12-8-3-1-2-4-9-13-16-21(19,20)14-10-6-5-7-11-14/h5-7,10-11,16H,1-4,8-9,12-13H2,(H,17,18)
InChIKeyCHADKCBWJIDVLS-UHFFFAOYSA-N
XLogP2.78
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 9-(benzenesulfonamido)nonanoic acid?
The IUPAC name of 9-(benzenesulfonamido)nonanoic acid (CID 15052910) is 9-(benzenesulfonamido)nonanoic acid.
What is the SMILES notation for 9-(benzenesulfonamido)nonanoic acid?
The canonical SMILES for 9-(benzenesulfonamido)nonanoic acid is O=C(O)CCCCCCCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of 9-(benzenesulfonamido)nonanoic acid?
The InChIKey is CHADKCBWJIDVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c17-15(18)12-8-3-1-2-4-9-13-16-21(19,20)14-10-6-5-7-11-14/h5-7,10-11,16H,1-4,8-9,12-13H2,(H,17,18).
What are the key properties of 9-(benzenesulfonamido)nonanoic acid?
9-(benzenesulfonamido)nonanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.78, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonamido)nonanoic acid is sourced from PubChem (CID 15052910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).