4-(9-aminononyl)benzenesulfonic acid

C15H25NO3S — CID 57192247

IUPAC4-(9-aminononyl)benzenesulfonic acid
SMILESNCCCCCCCCCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H25NO3S/c16-13-7-5-3-1-2-4-6-8-14-9-11-15(12-10-14)20(17,18)19/h9-12H,1-8,13,16H2,(H,17,18,19)
InChIKeyUBHDPHPCDOBPHF-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.17
Rot. Bonds10

About 4-(9-aminononyl)benzenesulfonic acid

4-(9-aminononyl)benzenesulfonic acid (PubChem CID 57192247) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-(9-aminononyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(9-aminononyl)benzenesulfonic acid
PubChem CID57192247
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name4-(9-aminononyl)benzenesulfonic acid
SMILESNCCCCCCCCCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H25NO3S/c16-13-7-5-3-1-2-4-6-8-14-9-11-15(12-10-14)20(17,18)19/h9-12H,1-8,13,16H2,(H,17,18,19)
InChIKeyUBHDPHPCDOBPHF-UHFFFAOYSA-N
XLogP3.17
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;4-(9-aminononyl)benzenesulfonic acid;hydride
CID 173354445
sodium;4-(7-aminoheptyl)benzenesulfonic acid;hydride
CID 173354191
4-(4-aminobutyl)benzenesulfonic acid;hydrochloride
CID 175392230
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-heptacosylbenzenesulfonic acid
CID 101306334
N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid
CID 138394865
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
14-(4-sulfophenyl)tetradecanoic acid
CID 90747531
4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
CID 159295990
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028

Frequently Asked Questions

What is the IUPAC name of 4-(9-aminononyl)benzenesulfonic acid?
The IUPAC name of 4-(9-aminononyl)benzenesulfonic acid (CID 57192247) is 4-(9-aminononyl)benzenesulfonic acid.
What is the SMILES notation for 4-(9-aminononyl)benzenesulfonic acid?
The canonical SMILES for 4-(9-aminononyl)benzenesulfonic acid is NCCCCCCCCCc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(9-aminononyl)benzenesulfonic acid?
The InChIKey is UBHDPHPCDOBPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c16-13-7-5-3-1-2-4-6-8-14-9-11-15(12-10-14)20(17,18)19/h9-12H,1-8,13,16H2,(H,17,18,19).
What are the key properties of 4-(9-aminononyl)benzenesulfonic acid?
4-(9-aminononyl)benzenesulfonic acid has a molecular weight of 299.44 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-aminononyl)benzenesulfonic acid is sourced from PubChem (CID 57192247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).