sodium 5-(3-aminopropyl)-2-methoxybenzenesulfonate

C10H14NNaO4S — CID 170867429

IUPACsodium 5-(3-aminopropyl)-2-methoxybenzenesulfonate
SMILESCOc1ccc(CCCN)cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H15NO4S.Na/c1-15-9-5-4-8(3-2-6-11)7-10(9)16(12,13)14;/h4-5,7H,2-3,6,11H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyQAMBHCSEKYHZRT-UHFFFAOYSA-M
MW267.28 g/mol
LogP-2.51
Rot. Bonds5

About sodium 5-(3-aminopropyl)-2-methoxybenzenesulfonate

sodium 5-(3-aminopropyl)-2-methoxybenzenesulfonate (PubChem CID 170867429) has the molecular formula C10H14NNaO4S and a molecular weight of 267.28 g/mol. Its IUPAC name is sodium 5-(3-aminopropyl)-2-methoxybenzenesulfonate.

Molecular Properties

Compound Namesodium 5-(3-aminopropyl)-2-methoxybenzenesulfonate
PubChem CID170867429
Molecular FormulaC10H14NNaO4S
Molecular Weight267.28 g/mol
Exact Mass267.05
IUPAC Namesodium 5-(3-aminopropyl)-2-methoxybenzenesulfonate
SMILESCOc1ccc(CCCN)cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H15NO4S.Na/c1-15-9-5-4-8(3-2-6-11)7-10(9)16(12,13)14;/h4-5,7H,2-3,6,11H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyQAMBHCSEKYHZRT-UHFFFAOYSA-M
XLogP-2.51
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-2.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium 5-(3-aminopropyl)-2-methoxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-aminopropyl)-2-methoxybenzenesulfonic acid
CID 170867430
5-(4-aminobutyl)-2-methoxybenzenesulfonamide;hydrochloride
CID 22157092
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
5-(3-aminopropyl)-2-methoxyphenol
CID 55265877
3-(4-methoxy-3-propylphenyl)propan-1-amine
CID 123256997
3-[4-methoxy-3-(2-methylpropoxy)phenyl]propan-1-amine
CID 82161145
sodium 2-acetyloxy-5-dodecylbenzenesulfonate
CID 23674838
sodium 4-ethyl-2-methoxybenzenesulfonate
CID 140661935
3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]propan-1-amine
CID 82186047
3-(4-methyl-3-methylsulfonylphenyl)propan-1-amine
CID 117327499
3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine
CID 170867447
3-[3-methoxy-4-(2-methoxyethoxy)phenyl]propan-1-amine
CID 170879181

Frequently Asked Questions

What is the IUPAC name of sodium 5-(3-aminopropyl)-2-methoxybenzenesulfonate?
The IUPAC name of sodium 5-(3-aminopropyl)-2-methoxybenzenesulfonate (CID 170867429) is sodium 5-(3-aminopropyl)-2-methoxybenzenesulfonate.
What is the SMILES notation for sodium 5-(3-aminopropyl)-2-methoxybenzenesulfonate?
The canonical SMILES for sodium 5-(3-aminopropyl)-2-methoxybenzenesulfonate is COc1ccc(CCCN)cc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 5-(3-aminopropyl)-2-methoxybenzenesulfonate?
The InChIKey is QAMBHCSEKYHZRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15NO4S.Na/c1-15-9-5-4-8(3-2-6-11)7-10(9)16(12,13)14;/h4-5,7H,2-3,6,11H2,1H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 5-(3-aminopropyl)-2-methoxybenzenesulfonate?
sodium 5-(3-aminopropyl)-2-methoxybenzenesulfonate has a molecular weight of 267.28 g/mol, XLogP of -2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(3-aminopropyl)-2-methoxybenzenesulfonate is sourced from PubChem (CID 170867429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).