sodium;3-carbamoyl-2,2-dimethylbut-3-ene-1-sulfonic acid;hydride

C7H14NNaO4S — CID 173022202

IUPACsodium;3-carbamoyl-2,2-dimethylbut-3-ene-1-sulfonic acid;hydride
SMILESC=C(C(N)=O)C(C)(C)CS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C7H13NO4S.Na.H/c1-5(6(8)9)7(2,3)4-13(10,11)12;;/h1,4H2,2-3H3,(H2,8,9)(H,10,11,12);;/q;+1;-1
InChIKeyHVDXSRKOTSLPMD-UHFFFAOYSA-N
MW231.25 g/mol
LogP-2.94
Rot. Bonds4

About sodium;3-carbamoyl-2,2-dimethylbut-3-ene-1-sulfonic acid;hydride

sodium;3-carbamoyl-2,2-dimethylbut-3-ene-1-sulfonic acid;hydride (PubChem CID 173022202) has the molecular formula C7H14NNaO4S and a molecular weight of 231.25 g/mol. Its IUPAC name is sodium;3-carbamoyl-2,2-dimethylbut-3-ene-1-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;3-carbamoyl-2,2-dimethylbut-3-ene-1-sulfonic acid;hydride
PubChem CID173022202
Molecular FormulaC7H14NNaO4S
Molecular Weight231.25 g/mol
Exact Mass231.05
IUPAC Namesodium;3-carbamoyl-2,2-dimethylbut-3-ene-1-sulfonic acid;hydride
SMILESC=C(C(N)=O)C(C)(C)CS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C7H13NO4S.Na.H/c1-5(6(8)9)7(2,3)4-13(10,11)12;;/h1,4H2,2-3H3,(H2,8,9)(H,10,11,12);;/q;+1;-1
InChIKeyHVDXSRKOTSLPMD-UHFFFAOYSA-N
XLogP-2.94
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-2.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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CID 139781680
3,3,5,5-tetramethyl-2-methylidenehexanamide
CID 19097995
2,2-dimethyl-3-oxopent-4-ene-1-sulfonic acid
CID 18324556
sodium;2-carbamoylprop-2-ene-1-sulfonic acid;hydride
CID 173229255
CID 172770714
CID 172770714
3-carbamoyl-2-methylbut-3-ene-1-sulfonic acid
CID 87443837
3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid
CID 117059672
2-methylpropane-2-sulfonic acid;2-methylprop-2-enamide
CID 22495091
3,3-dimethyl-2-methylidenepent-4-enamide
CID 156755250
sodium 2-carbamoylprop-2-ene-1-sulfonic acid
CID 18763472
2,2-dihydroxypropane-1-sulfonic acid
CID 141290774
2-hydroxy-2-methylpropane-1-sulfonic acid
CID 18457605

Frequently Asked Questions

What is the IUPAC name of sodium;3-carbamoyl-2,2-dimethylbut-3-ene-1-sulfonic acid;hydride?
The IUPAC name of sodium;3-carbamoyl-2,2-dimethylbut-3-ene-1-sulfonic acid;hydride (CID 173022202) is sodium;3-carbamoyl-2,2-dimethylbut-3-ene-1-sulfonic acid;hydride.
What is the SMILES notation for sodium;3-carbamoyl-2,2-dimethylbut-3-ene-1-sulfonic acid;hydride?
The canonical SMILES for sodium;3-carbamoyl-2,2-dimethylbut-3-ene-1-sulfonic acid;hydride is C=C(C(N)=O)C(C)(C)CS(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;3-carbamoyl-2,2-dimethylbut-3-ene-1-sulfonic acid;hydride?
The InChIKey is HVDXSRKOTSLPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.Na.H/c1-5(6(8)9)7(2,3)4-13(10,11)12;;/h1,4H2,2-3H3,(H2,8,9)(H,10,11,12);;/q;+1;-1.
What are the key properties of sodium;3-carbamoyl-2,2-dimethylbut-3-ene-1-sulfonic acid;hydride?
sodium;3-carbamoyl-2,2-dimethylbut-3-ene-1-sulfonic acid;hydride has a molecular weight of 231.25 g/mol, XLogP of -2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-carbamoyl-2,2-dimethylbut-3-ene-1-sulfonic acid;hydride is sourced from PubChem (CID 173022202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).