sodium;(3-amino-2-methylpropyl)sulfonyl prop-2-enoate;hydride

C7H14NNaO4S — CID 175385269

IUPACsodium;(3-amino-2-methylpropyl)sulfonyl prop-2-enoate;hydride
SMILESC=CC(=O)OS(=O)(=O)CC(C)CN.[H-].[Na+]
InChIInChI=1S/C7H13NO4S.Na.H/c1-3-7(9)12-13(10,11)5-6(2)4-8;;/h3,6H,1,4-5,8H2,2H3;;/q;+1;-1
InChIKeyVXWIZLKKMRXIRT-UHFFFAOYSA-N
MW231.25 g/mol
LogP-3.24
Rot. Bonds5

About sodium;(3-amino-2-methylpropyl)sulfonyl prop-2-enoate;hydride

sodium;(3-amino-2-methylpropyl)sulfonyl prop-2-enoate;hydride (PubChem CID 175385269) has the molecular formula C7H14NNaO4S and a molecular weight of 231.25 g/mol. Its IUPAC name is sodium;(3-amino-2-methylpropyl)sulfonyl prop-2-enoate;hydride.

Molecular Properties

Compound Namesodium;(3-amino-2-methylpropyl)sulfonyl prop-2-enoate;hydride
PubChem CID175385269
Molecular FormulaC7H14NNaO4S
Molecular Weight231.25 g/mol
Exact Mass231.05
IUPAC Namesodium;(3-amino-2-methylpropyl)sulfonyl prop-2-enoate;hydride
SMILESC=CC(=O)OS(=O)(=O)CC(C)CN.[H-].[Na+]
InChIInChI=1S/C7H13NO4S.Na.H/c1-3-7(9)12-13(10,11)5-6(2)4-8;;/h3,6H,1,4-5,8H2,2H3;;/q;+1;-1
InChIKeyVXWIZLKKMRXIRT-UHFFFAOYSA-N
XLogP-3.24
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-3.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-3-methylsulfonylpropyl) prop-2-enoate
CID 146585677
1-sulfamoylethyl prop-2-enoate
CID 19880963
[2-methyl-3-(2-methyl-3-prop-2-enoyloxypropoxy)carbonyloxypropyl] prop-2-enoate
CID 139835678
(8-amino-2-methyloctyl) prop-2-enoate
CID 150808477
sodium;hydride;prop-2-enoyloxymethanesulfonic acid
CID 173366392
2-(3-amino-2-methylpropyl)sulfonylpropanamide
CID 81202082
1-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
azane;methoxysulfonyl prop-2-enoate
CID 174678030
2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid
CID 88572930
magnesium;hexoxysulfonyl prop-2-enoate;hydride
CID 174879856
CID 86745857
CID 86745857
(4-amino-4-ethylhexan-2-yl) prop-2-enoate
CID 175405192

Frequently Asked Questions

What is the IUPAC name of sodium;(3-amino-2-methylpropyl)sulfonyl prop-2-enoate;hydride?
The IUPAC name of sodium;(3-amino-2-methylpropyl)sulfonyl prop-2-enoate;hydride (CID 175385269) is sodium;(3-amino-2-methylpropyl)sulfonyl prop-2-enoate;hydride.
What is the SMILES notation for sodium;(3-amino-2-methylpropyl)sulfonyl prop-2-enoate;hydride?
The canonical SMILES for sodium;(3-amino-2-methylpropyl)sulfonyl prop-2-enoate;hydride is C=CC(=O)OS(=O)(=O)CC(C)CN.[H-].[Na+].
What is the InChIKey of sodium;(3-amino-2-methylpropyl)sulfonyl prop-2-enoate;hydride?
The InChIKey is VXWIZLKKMRXIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.Na.H/c1-3-7(9)12-13(10,11)5-6(2)4-8;;/h3,6H,1,4-5,8H2,2H3;;/q;+1;-1.
What are the key properties of sodium;(3-amino-2-methylpropyl)sulfonyl prop-2-enoate;hydride?
sodium;(3-amino-2-methylpropyl)sulfonyl prop-2-enoate;hydride has a molecular weight of 231.25 g/mol, XLogP of -3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3-amino-2-methylpropyl)sulfonyl prop-2-enoate;hydride is sourced from PubChem (CID 175385269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).