2-methyl-5-(2-methylprop-2-enoyloxy)hexane-1-sulfonic acid

C11H20O5S — CID 174599714

IUPAC2-methyl-5-(2-methylprop-2-enoyloxy)hexane-1-sulfonic acid
SMILESC=C(C)C(=O)OC(C)CCC(C)CS(=O)(=O)O
InChIInChI=1S/C11H20O5S/c1-8(2)11(12)16-10(4)6-5-9(3)7-17(13,14)15/h9-10H,1,5-7H2,2-4H3,(H,13,14,15)
InChIKeyQQWCSLWRBCJAMN-UHFFFAOYSA-N
MW264.34 g/mol
LogP1.80
Rot. Bonds7

About 2-methyl-5-(2-methylprop-2-enoyloxy)hexane-1-sulfonic acid

2-methyl-5-(2-methylprop-2-enoyloxy)hexane-1-sulfonic acid (PubChem CID 174599714) has the molecular formula C11H20O5S and a molecular weight of 264.34 g/mol. Its IUPAC name is 2-methyl-5-(2-methylprop-2-enoyloxy)hexane-1-sulfonic acid.

Molecular Properties

Compound Name2-methyl-5-(2-methylprop-2-enoyloxy)hexane-1-sulfonic acid
PubChem CID174599714
Molecular FormulaC11H20O5S
Molecular Weight264.34 g/mol
Exact Mass264.10
IUPAC Name2-methyl-5-(2-methylprop-2-enoyloxy)hexane-1-sulfonic acid
SMILESC=C(C)C(=O)OC(C)CCC(C)CS(=O)(=O)O
InChIInChI=1S/C11H20O5S/c1-8(2)11(12)16-10(4)6-5-9(3)7-17(13,14)15/h9-10H,1,5-7H2,2-4H3,(H,13,14,15)
InChIKeyQQWCSLWRBCJAMN-UHFFFAOYSA-N
XLogP1.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-5-(2-methylprop-2-enoyloxy)hexane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate
CID 122610801
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid
CID 174542655
2-(2-methylprop-2-enoyloxy)propylphosphonic acid
CID 19789204
3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 22641153
4-(diethylamino)butan-2-yl 2-methylprop-2-enoate
CID 142730754
(6-amino-5-carbamoyl-6-oxohexan-2-yl) 2-methylprop-2-enoate;nitrous acid
CID 174675265
1-(fluoromethylsulfonylamino)propan-2-yl 2-methylprop-2-enoate
CID 121329840
trihydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphanium
CID 154142538
1-[2-(2-methylprop-2-enoyloxy)propoxyperoxy]propan-2-yl 2-methylprop-2-enoate
CID 90187084
calcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 19966600
sodium;1-butoxysulfonylpropan-2-yl 2-methylprop-2-enoate;hydride
CID 174662526

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methylprop-2-enoyloxy)hexane-1-sulfonic acid?
The IUPAC name of 2-methyl-5-(2-methylprop-2-enoyloxy)hexane-1-sulfonic acid (CID 174599714) is 2-methyl-5-(2-methylprop-2-enoyloxy)hexane-1-sulfonic acid.
What is the SMILES notation for 2-methyl-5-(2-methylprop-2-enoyloxy)hexane-1-sulfonic acid?
The canonical SMILES for 2-methyl-5-(2-methylprop-2-enoyloxy)hexane-1-sulfonic acid is C=C(C)C(=O)OC(C)CCC(C)CS(=O)(=O)O.
What is the InChIKey of 2-methyl-5-(2-methylprop-2-enoyloxy)hexane-1-sulfonic acid?
The InChIKey is QQWCSLWRBCJAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5S/c1-8(2)11(12)16-10(4)6-5-9(3)7-17(13,14)15/h9-10H,1,5-7H2,2-4H3,(H,13,14,15).
What are the key properties of 2-methyl-5-(2-methylprop-2-enoyloxy)hexane-1-sulfonic acid?
2-methyl-5-(2-methylprop-2-enoyloxy)hexane-1-sulfonic acid has a molecular weight of 264.34 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methylprop-2-enoyloxy)hexane-1-sulfonic acid is sourced from PubChem (CID 174599714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).