5-(3-aminopropyl)-2-methoxybenzenesulfonic acid

C10H15NO4S — CID 170867430

IUPAC5-(3-aminopropyl)-2-methoxybenzenesulfonic acid
SMILESCOc1ccc(CCCN)cc1S(=O)(=O)O
InChIInChI=1S/C10H15NO4S/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)
InChIKeyVDLNKMUJSNSMFZ-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.83
Rot. Bonds5

About 5-(3-aminopropyl)-2-methoxybenzenesulfonic acid

5-(3-aminopropyl)-2-methoxybenzenesulfonic acid (PubChem CID 170867430) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 5-(3-aminopropyl)-2-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-(3-aminopropyl)-2-methoxybenzenesulfonic acid
PubChem CID170867430
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name5-(3-aminopropyl)-2-methoxybenzenesulfonic acid
SMILESCOc1ccc(CCCN)cc1S(=O)(=O)O
InChIInChI=1S/C10H15NO4S/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)
InChIKeyVDLNKMUJSNSMFZ-UHFFFAOYSA-N
XLogP0.83
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 5-(3-aminopropyl)-2-methoxybenzenesulfonate
CID 170867429
5-(4-aminobutyl)-2-methoxybenzenesulfonamide;hydrochloride
CID 22157092
5-(hydroxymethyl)-2-methoxybenzenesulfonic acid
CID 87294269
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
5-(3-aminopropyl)-2-methoxyphenol
CID 55265877
5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
CID 91030401
3-(4-methoxy-3-propylphenyl)propan-1-amine
CID 123256997
tert-butyl N-[5-(3-aminopropyl)-2-methoxyphenyl]carbamate
CID 117450332
3-(4-methyl-3-methylsulfonylphenyl)propan-1-amine
CID 117327499
3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine
CID 170867447
4-[3-(difluoromethyl)-4-methoxyphenyl]butan-1-amine
CID 117330457
3-[3-methoxy-4-(2-methoxyethoxy)phenyl]propan-1-amine
CID 170879181

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropyl)-2-methoxybenzenesulfonic acid?
The IUPAC name of 5-(3-aminopropyl)-2-methoxybenzenesulfonic acid (CID 170867430) is 5-(3-aminopropyl)-2-methoxybenzenesulfonic acid.
What is the SMILES notation for 5-(3-aminopropyl)-2-methoxybenzenesulfonic acid?
The canonical SMILES for 5-(3-aminopropyl)-2-methoxybenzenesulfonic acid is COc1ccc(CCCN)cc1S(=O)(=O)O.
What is the InChIKey of 5-(3-aminopropyl)-2-methoxybenzenesulfonic acid?
The InChIKey is VDLNKMUJSNSMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/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).
What are the key properties of 5-(3-aminopropyl)-2-methoxybenzenesulfonic acid?
5-(3-aminopropyl)-2-methoxybenzenesulfonic acid has a molecular weight of 245.30 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropyl)-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 170867430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).