5-(2-carbamimidoylphenoxy)pentane-1-sulfonic acid

C12H18N2O4S — CID 141350454

IUPAC5-(2-carbamimidoylphenoxy)pentane-1-sulfonic acid
SMILES[H]/N=C(\N)c1ccccc1OCCCCCS(=O)(=O)O
InChIInChI=1S/C12H18N2O4S/c13-12(14)10-6-2-3-7-11(10)18-8-4-1-5-9-19(15,16)17/h2-3,6-7H,1,4-5,8-9H2,(H3,13,14)(H,15,16,17)
InChIKeyAGPXUSXIZJMXJM-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.41
Rot. Bonds8

About 5-(2-carbamimidoylphenoxy)pentane-1-sulfonic acid

5-(2-carbamimidoylphenoxy)pentane-1-sulfonic acid (PubChem CID 141350454) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 5-(2-carbamimidoylphenoxy)pentane-1-sulfonic acid.

Molecular Properties

Compound Name5-(2-carbamimidoylphenoxy)pentane-1-sulfonic acid
PubChem CID141350454
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name5-(2-carbamimidoylphenoxy)pentane-1-sulfonic acid
SMILES[H]/N=C(\N)c1ccccc1OCCCCCS(=O)(=O)O
InChIInChI=1S/C12H18N2O4S/c13-12(14)10-6-2-3-7-11(10)18-8-4-1-5-9-19(15,16)17/h2-3,6-7H,1,4-5,8-9H2,(H3,13,14)(H,15,16,17)
InChIKeyAGPXUSXIZJMXJM-UHFFFAOYSA-N
XLogP1.41
TPSA113.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminophenoxy)butane-1-sulfonic acid
CID 18954137
2-(4-methylpentoxy)benzenecarboximidamide
CID 29002875
2-(2-propoxyethoxy)benzenecarboximidamide
CID 63684381
4-(2-nitrophenoxy)butane-1-sulfonic acid
CID 18954140
2-(3-methoxy-3-methylbutoxy)benzenecarboximidamide
CID 103033946
3-bromo-2-[3-(2-bromo-6-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
CID 23367669
2-prop-2-enoxybenzenecarboximidamide;hydrochloride
CID 22462384
10-phenoxydecane-1-sulfonic acid
CID 58984193
2-(furan-2-ylmethoxy)benzenecarboximidamide
CID 28601541
2-(2-methoxyphenoxy)benzenecarboximidamide
CID 28601438
2-(pyridin-4-ylmethoxy)benzenecarboximidamide
CID 24702540
4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid
CID 101304834

Frequently Asked Questions

What is the IUPAC name of 5-(2-carbamimidoylphenoxy)pentane-1-sulfonic acid?
The IUPAC name of 5-(2-carbamimidoylphenoxy)pentane-1-sulfonic acid (CID 141350454) is 5-(2-carbamimidoylphenoxy)pentane-1-sulfonic acid.
What is the SMILES notation for 5-(2-carbamimidoylphenoxy)pentane-1-sulfonic acid?
The canonical SMILES for 5-(2-carbamimidoylphenoxy)pentane-1-sulfonic acid is [H]/N=C(\N)c1ccccc1OCCCCCS(=O)(=O)O.
What is the InChIKey of 5-(2-carbamimidoylphenoxy)pentane-1-sulfonic acid?
The InChIKey is AGPXUSXIZJMXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c13-12(14)10-6-2-3-7-11(10)18-8-4-1-5-9-19(15,16)17/h2-3,6-7H,1,4-5,8-9H2,(H3,13,14)(H,15,16,17).
What are the key properties of 5-(2-carbamimidoylphenoxy)pentane-1-sulfonic acid?
5-(2-carbamimidoylphenoxy)pentane-1-sulfonic acid has a molecular weight of 286.35 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carbamimidoylphenoxy)pentane-1-sulfonic acid is sourced from PubChem (CID 141350454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).