N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid

C15H17NO7S2 — CID 158855514

IUPACN-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
SMILESCC=NO.Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C13H12O6S2.C2H5NO/c1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16;1-2-3-4/h2-9H,1H3,(H,14,15,16);2,4H,1H3
InChIKeyIZZPBQMLBJVPOG-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.48
Rot. Bonds4

About N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid

N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid (PubChem CID 158855514) has the molecular formula C15H17NO7S2 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid.

Molecular Properties

Compound NameN-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
PubChem CID158855514
Molecular FormulaC15H17NO7S2
Molecular Weight387.44 g/mol
Exact Mass387.04
IUPAC NameN-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
SMILESCC=NO.Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C13H12O6S2.C2H5NO/c1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16;1-2-3-4/h2-9H,1H3,(H,14,15,16);2,4H,1H3
InChIKeyIZZPBQMLBJVPOG-UHFFFAOYSA-N
XLogP2.48
TPSA130.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
CID 22352895
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
S-ethyl (E)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enethioate
CID 154719607
2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 169336930
[4-[(2,5-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126220484
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448

Frequently Asked Questions

What is the IUPAC name of N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid?
The IUPAC name of N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid (CID 158855514) is N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid.
What is the SMILES notation for N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid?
The canonical SMILES for N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid is CC=NO.Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid?
The InChIKey is IZZPBQMLBJVPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6S2.C2H5NO/c1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16;1-2-3-4/h2-9H,1H3,(H,14,15,16);2,4H,1H3.
What are the key properties of N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid?
N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid has a molecular weight of 387.44 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid is sourced from PubChem (CID 158855514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).