amino 2,2-dimethyl-3-oxopent-4-ene-1-sulfonate

C7H13NO4S — CID 174417045

IUPACamino 2,2-dimethyl-3-oxopent-4-ene-1-sulfonate
SMILESC=CC(=O)C(C)(C)CS(=O)(=O)ON
InChIInChI=1S/C7H13NO4S/c1-4-6(9)7(2,3)5-13(10,11)12-8/h4H,1,5,8H2,2-3H3
InChIKeyBPHKIFVURUBGRE-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.01
Rot. Bonds5

About amino 2,2-dimethyl-3-oxopent-4-ene-1-sulfonate

amino 2,2-dimethyl-3-oxopent-4-ene-1-sulfonate (PubChem CID 174417045) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is amino 2,2-dimethyl-3-oxopent-4-ene-1-sulfonate.

Molecular Properties

Compound Nameamino 2,2-dimethyl-3-oxopent-4-ene-1-sulfonate
PubChem CID174417045
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Nameamino 2,2-dimethyl-3-oxopent-4-ene-1-sulfonate
SMILESC=CC(=O)C(C)(C)CS(=O)(=O)ON
InChIInChI=1S/C7H13NO4S/c1-4-6(9)7(2,3)5-13(10,11)12-8/h4H,1,5,8H2,2-3H3
InChIKeyBPHKIFVURUBGRE-UHFFFAOYSA-N
XLogP-0.01
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 amino 2,2-dimethyl-3-oxopent-4-ene-1-sulfonate?
The IUPAC name of amino 2,2-dimethyl-3-oxopent-4-ene-1-sulfonate (CID 174417045) is amino 2,2-dimethyl-3-oxopent-4-ene-1-sulfonate.
What is the SMILES notation for amino 2,2-dimethyl-3-oxopent-4-ene-1-sulfonate?
The canonical SMILES for amino 2,2-dimethyl-3-oxopent-4-ene-1-sulfonate is C=CC(=O)C(C)(C)CS(=O)(=O)ON.
What is the InChIKey of amino 2,2-dimethyl-3-oxopent-4-ene-1-sulfonate?
The InChIKey is BPHKIFVURUBGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-4-6(9)7(2,3)5-13(10,11)12-8/h4H,1,5,8H2,2-3H3.
What are the key properties of amino 2,2-dimethyl-3-oxopent-4-ene-1-sulfonate?
amino 2,2-dimethyl-3-oxopent-4-ene-1-sulfonate has a molecular weight of 207.25 g/mol, XLogP of -0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2,2-dimethyl-3-oxopent-4-ene-1-sulfonate is sourced from PubChem (CID 174417045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).