sulfo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C12H15NO7S — CID 54540677

IUPACsulfo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C(OS(=O)(=O)O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H15NO7S/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)20-21(17,18)19/h5-6,8-9H,1-4,7H2,(H,17,18,19)
InChIKeyZCYVPQSIZOVNSZ-UHFFFAOYSA-N
MW317.32 g/mol
LogP0.06
Rot. Bonds4

About sulfo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

sulfo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 54540677) has the molecular formula C12H15NO7S and a molecular weight of 317.32 g/mol. Its IUPAC name is sulfo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namesulfo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID54540677
Molecular FormulaC12H15NO7S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Namesulfo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C(OS(=O)(=O)O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H15NO7S/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)20-21(17,18)19/h5-6,8-9H,1-4,7H2,(H,17,18,19)
InChIKeyZCYVPQSIZOVNSZ-UHFFFAOYSA-N
XLogP0.06
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 11652864
[1,4-bis[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy]-4-oxobutylidene]sulfamic acid
CID 173056124
(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane
CID 143724509
2,5-dioxopyrrolidine-1-sulfonic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 174788761
bis[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] carbonate
CID 57225103
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;methane;propan-2-one
CID 143503525
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide
CID 4200874
(2,5-dioxopyrrolidin-3-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 67940073
1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;1-hydroxypyrrolidine-2,5-dione;methane
CID 158681336
N-cyclodecyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
CID 138492356
CID 158801537
CID 158801537
N-(2,2-dimethylpropyl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide;ethane
CID 145240187

Frequently Asked Questions

What is the IUPAC name of sulfo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of sulfo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 54540677) is sulfo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for sulfo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for sulfo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is O=C(OS(=O)(=O)O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of sulfo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is ZCYVPQSIZOVNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7S/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)20-21(17,18)19/h5-6,8-9H,1-4,7H2,(H,17,18,19).
What are the key properties of sulfo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
sulfo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 317.32 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sulfo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 54540677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).