(6-imino-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate

C13H9NO5S — CID 163604199

IUPAC(6-imino-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate
SMILES[H]/N=C1\C=Cc2c(cccc2S(=O)(=O)OC(=O)C=C)C1=O
InChIInChI=1S/C13H9NO5S/c1-2-12(15)19-20(17,18)11-5-3-4-9-8(11)6-7-10(14)13(9)16/h2-7,14H,1H2/b14-10+
InChIKeyHAIUODQWYKEFJD-GXDHUFHOSA-N
MW291.28 g/mol
LogP1.33
Rot. Bonds3

About (6-imino-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate

(6-imino-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate (PubChem CID 163604199) has the molecular formula C13H9NO5S and a molecular weight of 291.28 g/mol. Its IUPAC name is (6-imino-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate.

Molecular Properties

Compound Name(6-imino-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate
PubChem CID163604199
Molecular FormulaC13H9NO5S
Molecular Weight291.28 g/mol
Exact Mass291.02
IUPAC Name(6-imino-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate
SMILES[H]/N=C1\C=Cc2c(cccc2S(=O)(=O)OC(=O)C=C)C1=O
InChIInChI=1S/C13H9NO5S/c1-2-12(15)19-20(17,18)11-5-3-4-9-8(11)6-7-10(14)13(9)16/h2-7,14H,1H2/b14-10+
InChIKeyHAIUODQWYKEFJD-GXDHUFHOSA-N
XLogP1.33
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-diazo-5-oxonaphthalene-1-sulfonyl chloride;(6-diazo-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate;prop-2-enoic acid
CID 159472943
2-imino-5-(methylidene-oxo-propan-2-yloxy-λ6-sulfanyl)naphthalen-1-one
CID 143564076
[4-[2-[4-(6-imino-5-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl] 6-imino-5-oxonaphthalene-1-sulfonate
CID 145481831
CID 172719968
CID 172719968
[bis[(5-oxo-6H-naphthalen-1-yl)sulfonyloxy]amino] 5-oxo-6H-naphthalene-1-sulfonate
CID 141000878
(4-methylphenyl)sulfonyl prop-2-enoate
CID 54186865
(E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium
CID 91735791
2-imino-5-methylsulfonylanthracen-1-one
CID 163951696
naphthalen-1-ylsulfonyl prop-2-eneperoxoate
CID 141219557
anthracene-9,10-dione;ethyl prop-2-enoate
CID 70637632
5,6-diiminonaphthalene-1,3-disulfonic acid
CID 20703048
[3-(benzenesulfonyl)-2-chlorophenyl] prop-2-enoate
CID 54096684

Frequently Asked Questions

What is the IUPAC name of (6-imino-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate?
The IUPAC name of (6-imino-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate (CID 163604199) is (6-imino-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate.
What is the SMILES notation for (6-imino-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate?
The canonical SMILES for (6-imino-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate is [H]/N=C1\C=Cc2c(cccc2S(=O)(=O)OC(=O)C=C)C1=O.
What is the InChIKey of (6-imino-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate?
The InChIKey is HAIUODQWYKEFJD-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H9NO5S/c1-2-12(15)19-20(17,18)11-5-3-4-9-8(11)6-7-10(14)13(9)16/h2-7,14H,1H2/b14-10+.
What are the key properties of (6-imino-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate?
(6-imino-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate has a molecular weight of 291.28 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-imino-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate is sourced from PubChem (CID 163604199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).