(4,4-dimethylpent-2-enoylamino) hydrogen sulfate

C7H13NO5S — CID 139671838

IUPAC(4,4-dimethylpent-2-enoylamino) hydrogen sulfate
SMILESCC(C)(C)C=CC(=O)NOS(=O)(=O)O
InChIInChI=1S/C7H13NO5S/c1-7(2,3)5-4-6(9)8-13-14(10,11)12/h4-5H,1-3H3,(H,8,9)(H,10,11,12)
InChIKeyJBULHSIFVYLHDG-UHFFFAOYSA-N
MW223.25 g/mol
LogP0.44
Rot. Bonds3

About (4,4-dimethylpent-2-enoylamino) hydrogen sulfate

(4,4-dimethylpent-2-enoylamino) hydrogen sulfate (PubChem CID 139671838) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is (4,4-dimethylpent-2-enoylamino) hydrogen sulfate.

Molecular Properties

Compound Name(4,4-dimethylpent-2-enoylamino) hydrogen sulfate
PubChem CID139671838
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name(4,4-dimethylpent-2-enoylamino) hydrogen sulfate
SMILESCC(C)(C)C=CC(=O)NOS(=O)(=O)O
InChIInChI=1S/C7H13NO5S/c1-7(2,3)5-4-6(9)8-13-14(10,11)12/h4-5H,1-3H3,(H,8,9)(H,10,11,12)
InChIKeyJBULHSIFVYLHDG-UHFFFAOYSA-N
XLogP0.44
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(4,4-dimethylpent-2-enoyl)sulfamate
CID 141218245
(tert-butylcarbamoylamino) hydrogen sulfate
CID 126709862
azane;(but-2-enoylamino) 2-methylpropane-2-sulfonate
CID 174769426
[(E)-3,3-dimethylbut-1-enyl] hydrogen sulfate
CID 167420784
sodium;hydride;(prop-2-enoylamino) 2-methylpropane-2-sulfonate
CID 173063051
(E)-N-[4-[[(E)-4,4-dimethylpent-2-enoyl]amino]phenyl]-4,4-dimethylpent-2-enamide
CID 155301792
(Z)-5,5-dimethylhex-3-en-2-one
CID 59028439
2-[[(E)-4,4-dimethylpent-2-enoyl]amino]propanoic acid
CID 115731134
methyl (E)-2-diazo-5,5-dimethylhex-3-enoate
CID 162411558
[(2-methoxyacetyl)amino] hydrogen sulfate
CID 135378256
hydrazinyl hydrogen sulfate
CID 19377315
dimethyl 2-[(E)-3,7,7-trimethyl-4-oxooct-5-en-2-yl]propanedioate
CID 15706690

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylpent-2-enoylamino) hydrogen sulfate?
The IUPAC name of (4,4-dimethylpent-2-enoylamino) hydrogen sulfate (CID 139671838) is (4,4-dimethylpent-2-enoylamino) hydrogen sulfate.
What is the SMILES notation for (4,4-dimethylpent-2-enoylamino) hydrogen sulfate?
The canonical SMILES for (4,4-dimethylpent-2-enoylamino) hydrogen sulfate is CC(C)(C)C=CC(=O)NOS(=O)(=O)O.
What is the InChIKey of (4,4-dimethylpent-2-enoylamino) hydrogen sulfate?
The InChIKey is JBULHSIFVYLHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5S/c1-7(2,3)5-4-6(9)8-13-14(10,11)12/h4-5H,1-3H3,(H,8,9)(H,10,11,12).
What are the key properties of (4,4-dimethylpent-2-enoylamino) hydrogen sulfate?
(4,4-dimethylpent-2-enoylamino) hydrogen sulfate has a molecular weight of 223.25 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylpent-2-enoylamino) hydrogen sulfate is sourced from PubChem (CID 139671838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).