azane;2-methyl-4-methylidene-3-oxocyclopentane-1-sulfonic acid

C7H13NO4S — CID 175027298

IUPACazane;2-methyl-4-methylidene-3-oxocyclopentane-1-sulfonic acid
SMILESC=C1CC(S(=O)(=O)O)C(C)C1=O.N
InChIInChI=1S/C7H10O4S.H3N/c1-4-3-6(12(9,10)11)5(2)7(4)8;/h5-6H,1,3H2,2H3,(H,9,10,11);1H3
InChIKeyAPEQEPCFHYIGMN-UHFFFAOYSA-N
MW207.25 g/mol
LogP0.57
Rot. Bonds1

About azane;2-methyl-4-methylidene-3-oxocyclopentane-1-sulfonic acid

azane;2-methyl-4-methylidene-3-oxocyclopentane-1-sulfonic acid (PubChem CID 175027298) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is azane;2-methyl-4-methylidene-3-oxocyclopentane-1-sulfonic acid.

Molecular Properties

Compound Nameazane;2-methyl-4-methylidene-3-oxocyclopentane-1-sulfonic acid
PubChem CID175027298
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Nameazane;2-methyl-4-methylidene-3-oxocyclopentane-1-sulfonic acid
SMILESC=C1CC(S(=O)(=O)O)C(C)C1=O.N
InChIInChI=1S/C7H10O4S.H3N/c1-4-3-6(12(9,10)11)5(2)7(4)8;/h5-6H,1,3H2,2H3,(H,9,10,11);1H3
InChIKeyAPEQEPCFHYIGMN-UHFFFAOYSA-N
XLogP0.57
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

azane;2-methylcyclopropane-1-sulfonic acid
CID 174740812
2-methylcyclopropane-1-sulfonic acid
CID 174740813
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CID 130614756
4-methyl-2,5-dioxooxolane-3-sulfonic acid
CID 15435156
1,2,3,6-tetramethyl-4-methylidenepiperidine
CID 123747817
6-[[amino(methyl)amino]methyl]-3,4-dimethylcyclohex-3-ene-1-sulfonic acid
CID 165452218
(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-sulfonic acid
CID 14806226
4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-6-sulfonic acid
CID 89335872
2-chlorocyclopentane-1-sulfonic acid
CID 23054186
2,4,6-trimethylidenecyclohexane-1-sulfonic acid
CID 155661959
5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid
CID 89385600
4,6-dimethyl-2-methylidenecyclohexane-1,3-dione
CID 70519866

Frequently Asked Questions

What is the IUPAC name of azane;2-methyl-4-methylidene-3-oxocyclopentane-1-sulfonic acid?
The IUPAC name of azane;2-methyl-4-methylidene-3-oxocyclopentane-1-sulfonic acid (CID 175027298) is azane;2-methyl-4-methylidene-3-oxocyclopentane-1-sulfonic acid.
What is the SMILES notation for azane;2-methyl-4-methylidene-3-oxocyclopentane-1-sulfonic acid?
The canonical SMILES for azane;2-methyl-4-methylidene-3-oxocyclopentane-1-sulfonic acid is C=C1CC(S(=O)(=O)O)C(C)C1=O.N.
What is the InChIKey of azane;2-methyl-4-methylidene-3-oxocyclopentane-1-sulfonic acid?
The InChIKey is APEQEPCFHYIGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S.H3N/c1-4-3-6(12(9,10)11)5(2)7(4)8;/h5-6H,1,3H2,2H3,(H,9,10,11);1H3.
What are the key properties of azane;2-methyl-4-methylidene-3-oxocyclopentane-1-sulfonic acid?
azane;2-methyl-4-methylidene-3-oxocyclopentane-1-sulfonic acid has a molecular weight of 207.25 g/mol, XLogP of 0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-methyl-4-methylidene-3-oxocyclopentane-1-sulfonic acid is sourced from PubChem (CID 175027298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).