[3-(3-aminooxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate

C14H16ClNO5S2 — CID 140999455

IUPAC[3-(3-aminooxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate
SMILESCc1cc(OCCCON)cc(OS(=O)(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C14H16ClNO5S2/c1-10-7-11(19-5-2-6-20-16)9-12(8-10)21-23(17,18)14-4-3-13(15)22-14/h3-4,7-9H,2,5-6,16H2,1H3
InChIKeyCGCOWXAFZLETFC-UHFFFAOYSA-N
MW377.87 g/mol
LogP3.14
Rot. Bonds8

About [3-(3-aminooxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate

[3-(3-aminooxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate (PubChem CID 140999455) has the molecular formula C14H16ClNO5S2 and a molecular weight of 377.87 g/mol. Its IUPAC name is [3-(3-aminooxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate.

Molecular Properties

Compound Name[3-(3-aminooxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate
PubChem CID140999455
Molecular FormulaC14H16ClNO5S2
Molecular Weight377.87 g/mol
Exact Mass377.02
IUPAC Name[3-(3-aminooxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate
SMILESCc1cc(OCCCON)cc(OS(=O)(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C14H16ClNO5S2/c1-10-7-11(19-5-2-6-20-16)9-12(8-10)21-23(17,18)14-4-3-13(15)22-14/h3-4,7-9H,2,5-6,16H2,1H3
InChIKeyCGCOWXAFZLETFC-UHFFFAOYSA-N
XLogP3.14
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(3-aminooxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate?
The IUPAC name of [3-(3-aminooxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate (CID 140999455) is [3-(3-aminooxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate.
What is the SMILES notation for [3-(3-aminooxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate?
The canonical SMILES for [3-(3-aminooxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate is Cc1cc(OCCCON)cc(OS(=O)(=O)c2ccc(Cl)s2)c1.
What is the InChIKey of [3-(3-aminooxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate?
The InChIKey is CGCOWXAFZLETFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO5S2/c1-10-7-11(19-5-2-6-20-16)9-12(8-10)21-23(17,18)14-4-3-13(15)22-14/h3-4,7-9H,2,5-6,16H2,1H3.
What are the key properties of [3-(3-aminooxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate?
[3-(3-aminooxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate has a molecular weight of 377.87 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminooxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate is sourced from PubChem (CID 140999455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).