[3-(3-aminooxypropoxy)-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate

C17H20ClNO6S — CID 22722441

IUPAC[3-(3-aminooxypropoxy)-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Oc1cc(C)cc(OCCCON)c1
InChIInChI=1S/C17H20ClNO6S/c1-12-8-14(23-6-3-7-24-19)11-15(9-12)25-26(20,21)17-10-13(18)4-5-16(17)22-2/h4-5,8-11H,3,6-7,19H2,1-2H3
InChIKeyGOXXOLMVJZEPLS-UHFFFAOYSA-N
MW401.87 g/mol
LogP3.08
Rot. Bonds9

About [3-(3-aminooxypropoxy)-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate

[3-(3-aminooxypropoxy)-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate (PubChem CID 22722441) has the molecular formula C17H20ClNO6S and a molecular weight of 401.87 g/mol. Its IUPAC name is [3-(3-aminooxypropoxy)-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate.

Molecular Properties

Compound Name[3-(3-aminooxypropoxy)-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate
PubChem CID22722441
Molecular FormulaC17H20ClNO6S
Molecular Weight401.87 g/mol
Exact Mass401.07
IUPAC Name[3-(3-aminooxypropoxy)-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Oc1cc(C)cc(OCCCON)c1
InChIInChI=1S/C17H20ClNO6S/c1-12-8-14(23-6-3-7-24-19)11-15(9-12)25-26(20,21)17-10-13(18)4-5-16(17)22-2/h4-5,8-11H,3,6-7,19H2,1-2H3
InChIKeyGOXXOLMVJZEPLS-UHFFFAOYSA-N
XLogP3.08
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 53.08
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'}

Analyze [3-(3-aminooxypropoxy)-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate with MolForge

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Related Compounds

[3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate
CID 87874224
[3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate
CID 22722465
(4-ethylphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 39845883
acetic acid;[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenyl] N-[N'-[1-[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenoxy]propylideneamino]carbamimidoyl]propanehydrazonate
CID 161061327
acetic acid;[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenyl] N-carbamimidoyl-N-[1-[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenoxy]propylideneamino]propanehydrazonate
CID 160687902
(4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 2282214
methyl 5-chloro-2-methoxybenzenesulfonate
CID 89056294
(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 26946259
(3-hydroxy-5-methylphenyl) 2,5-dichlorobenzenesulfonate
CID 11045855
[3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
CID 18004769
N-(1-amino-2-methylpropan-2-yl)-5-chloro-2-methoxybenzenesulfonamide
CID 82345223
(2-methyl-1,3-benzoxazol-5-yl) 5-chloro-2-methoxybenzenesulfonate
CID 110504507

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminooxypropoxy)-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate?
The IUPAC name of [3-(3-aminooxypropoxy)-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate (CID 22722441) is [3-(3-aminooxypropoxy)-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate.
What is the SMILES notation for [3-(3-aminooxypropoxy)-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate?
The canonical SMILES for [3-(3-aminooxypropoxy)-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate is COc1ccc(Cl)cc1S(=O)(=O)Oc1cc(C)cc(OCCCON)c1.
What is the InChIKey of [3-(3-aminooxypropoxy)-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate?
The InChIKey is GOXXOLMVJZEPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO6S/c1-12-8-14(23-6-3-7-24-19)11-15(9-12)25-26(20,21)17-10-13(18)4-5-16(17)22-2/h4-5,8-11H,3,6-7,19H2,1-2H3.
What are the key properties of [3-(3-aminooxypropoxy)-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate?
[3-(3-aminooxypropoxy)-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate has a molecular weight of 401.87 g/mol, XLogP of 3.08, 9 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-chloro-2-methoxybenzenesulfonate is sourced from PubChem (CID 22722441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).