4-(4-aminobutyl)benzenesulfonic acid;hydrochloride

C10H16ClNO3S — CID 175392230

IUPAC4-(4-aminobutyl)benzenesulfonic acid;hydrochloride
SMILESCl.NCCCCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H15NO3S.ClH/c11-8-2-1-3-9-4-6-10(7-5-9)15(12,13)14;/h4-7H,1-3,8,11H2,(H,12,13,14);1H
InChIKeyGVHLVUGJBAPQFA-UHFFFAOYSA-N
MW265.76 g/mol
LogP1.64
Rot. Bonds5

About 4-(4-aminobutyl)benzenesulfonic acid;hydrochloride

4-(4-aminobutyl)benzenesulfonic acid;hydrochloride (PubChem CID 175392230) has the molecular formula C10H16ClNO3S and a molecular weight of 265.76 g/mol. Its IUPAC name is 4-(4-aminobutyl)benzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name4-(4-aminobutyl)benzenesulfonic acid;hydrochloride
PubChem CID175392230
Molecular FormulaC10H16ClNO3S
Molecular Weight265.76 g/mol
Exact Mass265.05
IUPAC Name4-(4-aminobutyl)benzenesulfonic acid;hydrochloride
SMILESCl.NCCCCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H15NO3S.ClH/c11-8-2-1-3-9-4-6-10(7-5-9)15(12,13)14;/h4-7H,1-3,8,11H2,(H,12,13,14);1H
InChIKeyGVHLVUGJBAPQFA-UHFFFAOYSA-N
XLogP1.64
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.76
LogP ≤ 51.64
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

4-(9-aminononyl)benzenesulfonic acid
CID 57192247
sodium;4-(9-aminononyl)benzenesulfonic acid;hydride
CID 173354445
sodium;4-(7-aminoheptyl)benzenesulfonic acid;hydride
CID 173354191
N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid
CID 138394865
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-heptacosylbenzenesulfonic acid
CID 101306334
4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
14-(4-sulfophenyl)tetradecanoic acid
CID 90747531
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
CID 159295990
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutyl)benzenesulfonic acid;hydrochloride?
The IUPAC name of 4-(4-aminobutyl)benzenesulfonic acid;hydrochloride (CID 175392230) is 4-(4-aminobutyl)benzenesulfonic acid;hydrochloride.
What is the SMILES notation for 4-(4-aminobutyl)benzenesulfonic acid;hydrochloride?
The canonical SMILES for 4-(4-aminobutyl)benzenesulfonic acid;hydrochloride is Cl.NCCCCc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(4-aminobutyl)benzenesulfonic acid;hydrochloride?
The InChIKey is GVHLVUGJBAPQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S.ClH/c11-8-2-1-3-9-4-6-10(7-5-9)15(12,13)14;/h4-7H,1-3,8,11H2,(H,12,13,14);1H.
What are the key properties of 4-(4-aminobutyl)benzenesulfonic acid;hydrochloride?
4-(4-aminobutyl)benzenesulfonic acid;hydrochloride has a molecular weight of 265.76 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutyl)benzenesulfonic acid;hydrochloride is sourced from PubChem (CID 175392230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).