4-(2-aminophenoxy)butane-1-sulfonic acid

C10H15NO4S — CID 18954137

IUPAC4-(2-aminophenoxy)butane-1-sulfonic acid
SMILESNc1ccccc1OCCCCS(=O)(=O)O
InChIInChI=1S/C10H15NO4S/c11-9-5-1-2-6-10(9)15-7-3-4-8-16(12,13)14/h1-2,5-6H,3-4,7-8,11H2,(H,12,13,14)
InChIKeyCSMCYTWGHHMABF-UHFFFAOYSA-N
MW245.30 g/mol
LogP1.32
Rot. Bonds6

About 4-(2-aminophenoxy)butane-1-sulfonic acid

4-(2-aminophenoxy)butane-1-sulfonic acid (PubChem CID 18954137) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 4-(2-aminophenoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2-aminophenoxy)butane-1-sulfonic acid
PubChem CID18954137
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name4-(2-aminophenoxy)butane-1-sulfonic acid
SMILESNc1ccccc1OCCCCS(=O)(=O)O
InChIInChI=1S/C10H15NO4S/c11-9-5-1-2-6-10(9)15-7-3-4-8-16(12,13)14/h1-2,5-6H,3-4,7-8,11H2,(H,12,13,14)
InChIKeyCSMCYTWGHHMABF-UHFFFAOYSA-N
XLogP1.32
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid
CID 158743620
4-(2-nitrophenoxy)butane-1-sulfonic acid
CID 18954140
4-(4,5-diamino-2-methoxyphenoxy)butane-1-sulfonic acid
CID 20545463
5-(2-carbamimidoylphenoxy)pentane-1-sulfonic acid
CID 141350454
10-phenoxydecane-1-sulfonic acid
CID 58984193
3-(2-formylphenoxy)propane-1-sulfonic acid
CID 14946404
4-[3,5-diamino-2-(4-sulfobutoxy)phenoxy]butane-1-sulfonic acid
CID 139991690
2-(3-butylsulfonylpropoxy)aniline
CID 43615873
4-[2-[2-[2-[2-[3-[2-[2-[2-[2-(4-sulfobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
CID 139335910
9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid
CID 139975240
10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid
CID 139975263
2-[3-[3-(2-aminophenoxy)propoxy]propoxy]aniline
CID 102305462

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenoxy)butane-1-sulfonic acid?
The IUPAC name of 4-(2-aminophenoxy)butane-1-sulfonic acid (CID 18954137) is 4-(2-aminophenoxy)butane-1-sulfonic acid.
What is the SMILES notation for 4-(2-aminophenoxy)butane-1-sulfonic acid?
The canonical SMILES for 4-(2-aminophenoxy)butane-1-sulfonic acid is Nc1ccccc1OCCCCS(=O)(=O)O.
What is the InChIKey of 4-(2-aminophenoxy)butane-1-sulfonic acid?
The InChIKey is CSMCYTWGHHMABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c11-9-5-1-2-6-10(9)15-7-3-4-8-16(12,13)14/h1-2,5-6H,3-4,7-8,11H2,(H,12,13,14).
What are the key properties of 4-(2-aminophenoxy)butane-1-sulfonic acid?
4-(2-aminophenoxy)butane-1-sulfonic acid has a molecular weight of 245.30 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenoxy)butane-1-sulfonic acid is sourced from PubChem (CID 18954137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).