sodium 2-(prop-2-enoylamino)decane-1-sulfonate

C13H24NNaO4S — CID 141391834

IUPACsodium 2-(prop-2-enoylamino)decane-1-sulfonate
SMILESC=CC(=O)NC(CCCCCCCC)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H25NO4S.Na/c1-3-5-6-7-8-9-10-12(11-19(16,17)18)14-13(15)4-2;/h4,12H,2-3,5-11H2,1H3,(H,14,15)(H,16,17,18);/q;+1/p-1
InChIKeyGVUPAPNQFUVSGM-UHFFFAOYSA-M
MW313.40 g/mol
LogP-1.04
Rot. Bonds11

About sodium 2-(prop-2-enoylamino)decane-1-sulfonate

sodium 2-(prop-2-enoylamino)decane-1-sulfonate (PubChem CID 141391834) has the molecular formula C13H24NNaO4S and a molecular weight of 313.40 g/mol. Its IUPAC name is sodium 2-(prop-2-enoylamino)decane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-(prop-2-enoylamino)decane-1-sulfonate
PubChem CID141391834
Molecular FormulaC13H24NNaO4S
Molecular Weight313.40 g/mol
Exact Mass313.13
IUPAC Namesodium 2-(prop-2-enoylamino)decane-1-sulfonate
SMILESC=CC(=O)NC(CCCCCCCC)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H25NO4S.Na/c1-3-5-6-7-8-9-10-12(11-19(16,17)18)14-13(15)4-2;/h4,12H,2-3,5-11H2,1H3,(H,14,15)(H,16,17,18);/q;+1/p-1
InChIKeyGVUPAPNQFUVSGM-UHFFFAOYSA-M
XLogP-1.04
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(prop-2-enoylamino)undecane-1-sulfonic acid
CID 156701088
N-tridecan-5-ylprop-2-enamide
CID 141277245
2-(prop-2-enoylamino)butane-1-sulfonate
CID 19690629
N-tetradecan-3-ylprop-2-enamide
CID 54185556
sodium 1-(prop-2-enoylamino)tetradecane-1-sulfonate
CID 141482595
9-(prop-2-enoylamino)octadecanoic acid
CID 88669538
disodium;2-(prop-2-enoylamino)tetradecyl phosphate
CID 141476549
trimethyl-[3-(prop-2-enoylamino)pentadecyl]azanium
CID 141026004
sodium 3-[(prop-2-enoylamino)methyl]pentadecane-1-sulfonate
CID 88641654
sulfane;N-tetradecan-2-ylprop-2-enamide
CID 161423391
CID 172681063
CID 172681063
potassium N-tetradecan-2-ylprop-2-enamide
CID 150704180

Frequently Asked Questions

What is the IUPAC name of sodium 2-(prop-2-enoylamino)decane-1-sulfonate?
The IUPAC name of sodium 2-(prop-2-enoylamino)decane-1-sulfonate (CID 141391834) is sodium 2-(prop-2-enoylamino)decane-1-sulfonate.
What is the SMILES notation for sodium 2-(prop-2-enoylamino)decane-1-sulfonate?
The canonical SMILES for sodium 2-(prop-2-enoylamino)decane-1-sulfonate is C=CC(=O)NC(CCCCCCCC)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(prop-2-enoylamino)decane-1-sulfonate?
The InChIKey is GVUPAPNQFUVSGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H25NO4S.Na/c1-3-5-6-7-8-9-10-12(11-19(16,17)18)14-13(15)4-2;/h4,12H,2-3,5-11H2,1H3,(H,14,15)(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 2-(prop-2-enoylamino)decane-1-sulfonate?
sodium 2-(prop-2-enoylamino)decane-1-sulfonate has a molecular weight of 313.40 g/mol, XLogP of -1.04, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(prop-2-enoylamino)decane-1-sulfonate is sourced from PubChem (CID 141391834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).