(2,4-dioxopentylideneamino) phenylmethanesulfonate

C12H13NO5S — CID 57180294

IUPAC(2,4-dioxopentylideneamino) phenylmethanesulfonate
SMILESCC(=O)CC(=O)C=NOS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H13NO5S/c1-10(14)7-12(15)8-13-18-19(16,17)9-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3
InChIKeyLOBOBZYEBNSKTE-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.07
Rot. Bonds7

About (2,4-dioxopentylideneamino) phenylmethanesulfonate

(2,4-dioxopentylideneamino) phenylmethanesulfonate (PubChem CID 57180294) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is (2,4-dioxopentylideneamino) phenylmethanesulfonate.

Molecular Properties

Compound Name(2,4-dioxopentylideneamino) phenylmethanesulfonate
PubChem CID57180294
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Name(2,4-dioxopentylideneamino) phenylmethanesulfonate
SMILESCC(=O)CC(=O)C=NOS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H13NO5S/c1-10(14)7-12(15)8-13-18-19(16,17)9-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3
InChIKeyLOBOBZYEBNSKTE-UHFFFAOYSA-N
XLogP1.07
TPSA89.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-dioxopentylideneamino) phenylmethanesulfonate?
The IUPAC name of (2,4-dioxopentylideneamino) phenylmethanesulfonate (CID 57180294) is (2,4-dioxopentylideneamino) phenylmethanesulfonate.
What is the SMILES notation for (2,4-dioxopentylideneamino) phenylmethanesulfonate?
The canonical SMILES for (2,4-dioxopentylideneamino) phenylmethanesulfonate is CC(=O)CC(=O)C=NOS(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2,4-dioxopentylideneamino) phenylmethanesulfonate?
The InChIKey is LOBOBZYEBNSKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-10(14)7-12(15)8-13-18-19(16,17)9-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3.
What are the key properties of (2,4-dioxopentylideneamino) phenylmethanesulfonate?
(2,4-dioxopentylideneamino) phenylmethanesulfonate has a molecular weight of 283.31 g/mol, XLogP of 1.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dioxopentylideneamino) phenylmethanesulfonate is sourced from PubChem (CID 57180294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).