sodium;1-butoxysulfonylpropan-2-yl 2-methylprop-2-enoate;hydride

C11H21NaO5S — CID 174662526

IUPACsodium;1-butoxysulfonylpropan-2-yl 2-methylprop-2-enoate;hydride
SMILESC=C(C)C(=O)OC(C)CS(=O)(=O)OCCCC.[H-].[Na+]
InChIInChI=1S/C11H20O5S.Na.H/c1-5-6-7-15-17(13,14)8-10(4)16-11(12)9(2)3;;/h10H,2,5-8H2,1,3-4H3;;/q;+1;-1
InChIKeyGJPAOOPZTKTLOE-UHFFFAOYSA-N
MW288.34 g/mol
LogP-1.24
Rot. Bonds8

About sodium;1-butoxysulfonylpropan-2-yl 2-methylprop-2-enoate;hydride

sodium;1-butoxysulfonylpropan-2-yl 2-methylprop-2-enoate;hydride (PubChem CID 174662526) has the molecular formula C11H21NaO5S and a molecular weight of 288.34 g/mol. Its IUPAC name is sodium;1-butoxysulfonylpropan-2-yl 2-methylprop-2-enoate;hydride.

Molecular Properties

Compound Namesodium;1-butoxysulfonylpropan-2-yl 2-methylprop-2-enoate;hydride
PubChem CID174662526
Molecular FormulaC11H21NaO5S
Molecular Weight288.34 g/mol
Exact Mass288.10
IUPAC Namesodium;1-butoxysulfonylpropan-2-yl 2-methylprop-2-enoate;hydride
SMILESC=C(C)C(=O)OC(C)CS(=O)(=O)OCCCC.[H-].[Na+]
InChIInChI=1S/C11H20O5S.Na.H/c1-5-6-7-15-17(13,14)8-10(4)16-11(12)9(2)3;;/h10H,2,5-8H2,1,3-4H3;;/q;+1;-1
InChIKeyGJPAOOPZTKTLOE-UHFFFAOYSA-N
XLogP-1.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 5-1.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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_1', 'substructure': 'N/A'}

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Related Compounds

lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate
CID 122610801
butyl 2-methylprop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 20503506
(1-butoxy-1-oxopropan-2-yl) 2-methylprop-2-enoate
CID 58027740
2-methyl-5-(2-methylprop-2-enoyloxy)hexane-1-sulfonic acid
CID 174599714
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate
CID 174759874
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
butyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]phosphanium
CID 175290626

Frequently Asked Questions

What is the IUPAC name of sodium;1-butoxysulfonylpropan-2-yl 2-methylprop-2-enoate;hydride?
The IUPAC name of sodium;1-butoxysulfonylpropan-2-yl 2-methylprop-2-enoate;hydride (CID 174662526) is sodium;1-butoxysulfonylpropan-2-yl 2-methylprop-2-enoate;hydride.
What is the SMILES notation for sodium;1-butoxysulfonylpropan-2-yl 2-methylprop-2-enoate;hydride?
The canonical SMILES for sodium;1-butoxysulfonylpropan-2-yl 2-methylprop-2-enoate;hydride is C=C(C)C(=O)OC(C)CS(=O)(=O)OCCCC.[H-].[Na+].
What is the InChIKey of sodium;1-butoxysulfonylpropan-2-yl 2-methylprop-2-enoate;hydride?
The InChIKey is GJPAOOPZTKTLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5S.Na.H/c1-5-6-7-15-17(13,14)8-10(4)16-11(12)9(2)3;;/h10H,2,5-8H2,1,3-4H3;;/q;+1;-1.
What are the key properties of sodium;1-butoxysulfonylpropan-2-yl 2-methylprop-2-enoate;hydride?
sodium;1-butoxysulfonylpropan-2-yl 2-methylprop-2-enoate;hydride has a molecular weight of 288.34 g/mol, XLogP of -1.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-butoxysulfonylpropan-2-yl 2-methylprop-2-enoate;hydride is sourced from PubChem (CID 174662526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).