(E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium

C12H11N2O4S+ — CID 91735791

IUPAC(E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium
SMILESCCOS(=O)(=O)c1cccc2c1C=CC(=[N+]=N)C2=O
InChIInChI=1S/C12H11N2O4S/c1-2-18-19(16,17)11-5-3-4-9-8(11)6-7-10(14-13)12(9)15/h3-7,13H,2H2,1H3/q+1
InChIKeyYVKJPTAZLRJFRN-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.30
Rot. Bonds3

About (E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium

(E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium (PubChem CID 91735791) has the molecular formula C12H11N2O4S+ and a molecular weight of 279.30 g/mol. Its IUPAC name is (E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium.

Molecular Properties

Compound Name(E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium
PubChem CID91735791
Molecular FormulaC12H11N2O4S+
Molecular Weight279.30 g/mol
Exact Mass279.04
IUPAC Name(E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium
SMILESCCOS(=O)(=O)c1cccc2c1C=CC(=[N+]=N)C2=O
InChIInChI=1S/C12H11N2O4S/c1-2-18-19(16,17)11-5-3-4-9-8(11)6-7-10(14-13)12(9)15/h3-7,13H,2H2,1H3/q+1
InChIKeyYVKJPTAZLRJFRN-UHFFFAOYSA-N
XLogP1.30
TPSA98.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-tert-butylsulfonyl-2-diazonaphthalen-1-one
CID 158492631
methyl 6-imino-5-oxonaphthalene-1-sulfonate
CID 130439649
ethyl 2-pyridin-4-ylbenzenesulfonate
CID 139893435
[4-[2-[4-(6-imino-5-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl] 6-imino-5-oxonaphthalene-1-sulfonate
CID 145481831
ethyl 2-methyl-1,3-benzoxazole-4-sulfonate
CID 119084074
ethyl 2-pyridin-3-ylbenzenesulfonate
CID 139893439
ethyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 14290422
[4-(1-phenylcyclopentyl)phenyl] 6-diazo-5-oxonaphthalene-1-sulfonate
CID 173098310
6-diazo-5-oxonaphthalene-1-sulfonyl chloride;(6-diazo-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate;prop-2-enoic acid
CID 159472943
[4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-diazo-5-methylsulfonylnaphthalen-1-one;methane
CID 161336417
ethyl 5-chloro-2-(4-chloro-2-ethoxysulfonylphenyl)benzenesulfonate
CID 87161316
(6-imino-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate
CID 163604199

Frequently Asked Questions

What is the IUPAC name of (E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium?
The IUPAC name of (E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium (CID 91735791) is (E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium.
What is the SMILES notation for (E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium?
The canonical SMILES for (E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium is CCOS(=O)(=O)c1cccc2c1C=CC(=[N+]=N)C2=O.
What is the InChIKey of (E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium?
The InChIKey is YVKJPTAZLRJFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N2O4S/c1-2-18-19(16,17)11-5-3-4-9-8(11)6-7-10(14-13)12(9)15/h3-7,13H,2H2,1H3/q+1.
What are the key properties of (E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium?
(E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium has a molecular weight of 279.30 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium is sourced from PubChem (CID 91735791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).