2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid

C14H27NO4S — CID 87948398

IUPAC2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid
SMILESC=C(C)C(=O)NC(CCCCCCCC)CS(=O)(=O)O
InChIInChI=1S/C14H27NO4S/c1-4-5-6-7-8-9-10-13(11-20(17,18)19)15-14(16)12(2)3/h13H,2,4-11H2,1,3H3,(H,15,16)(H,17,18,19)
InChIKeyLCXJJLAULGREJZ-UHFFFAOYSA-N
MW305.44 g/mol
LogP2.69
Rot. Bonds11

About 2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid

2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid (PubChem CID 87948398) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid
PubChem CID87948398
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Name2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid
SMILESC=C(C)C(=O)NC(CCCCCCCC)CS(=O)(=O)O
InChIInChI=1S/C14H27NO4S/c1-4-5-6-7-8-9-10-13(11-20(17,18)19)15-14(16)12(2)3/h13H,2,4-11H2,1,3H3,(H,15,16)(H,17,18,19)
InChIKeyLCXJJLAULGREJZ-UHFFFAOYSA-N
XLogP2.69
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(Acrylamido)-dodecanesulfonic acid
CID 9966823
2-(Prop-2-enoylamino)hexadecane-1-sulfonic acid
CID 21287609
2-(Acryloylamino)octane-1-sulfonic acid
CID 71391154
Sodium 2-acrylamidododecane-1-sulfonate
CID 87258465
2-Methyl-3-((2-methyl-1-oxoallyl)amino)propanesulphonate
CID 3018953
1-(Prop-2-enoylamino)dodecane-1-sulfonic acid
CID 3022712
((1-Oxoallyl)amino)dodecanesulphonic acid
CID 44147043
Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(4-sulfobutyl)azanium
CID 86662544
2-(2-Methylprop-2-enoylamino)tetradecane-1-sulfonic acid
CID 13643461
10-(2-Methylprop-2-enoylamino)decane-1-sulfonic acid
CID 17799050
2-Methyl-1-(2-methylprop-2-enoylamino)butane-1-sulfonic acid
CID 17845035
8-(2-Methylprop-2-enoylamino)octane-1-sulfonic acid
CID 18674592

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid?
The IUPAC name of 2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid (CID 87948398) is 2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid?
The canonical SMILES for 2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid is C=C(C)C(=O)NC(CCCCCCCC)CS(=O)(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid?
The InChIKey is LCXJJLAULGREJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-4-5-6-7-8-9-10-13(11-20(17,18)19)15-14(16)12(2)3/h13H,2,4-11H2,1,3H3,(H,15,16)(H,17,18,19).
What are the key properties of 2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid?
2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid has a molecular weight of 305.44 g/mol, XLogP of 2.69, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid is sourced from PubChem (CID 87948398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).