1,2-bis(2-methylprop-2-enoyloxy)-4-(sulfomethyl)cyclobutane-1-sulfonic acid

C13H18O10S2 — CID 90822933

IUPAC1,2-bis(2-methylprop-2-enoyloxy)-4-(sulfomethyl)cyclobutane-1-sulfonic acid
SMILESC=C(C)C(=O)OC1CC(CS(=O)(=O)O)C1(OC(=O)C(=C)C)S(=O)(=O)O
InChIInChI=1S/C13H18O10S2/c1-7(2)11(14)22-10-5-9(6-24(16,17)18)13(10,25(19,20)21)23-12(15)8(3)4/h9-10H,1,3,5-6H2,2,4H3,(H,16,17,18)(H,19,20,21)
InChIKeyHMGBITORSRLRTL-UHFFFAOYSA-N
MW398.41 g/mol
LogP0.09
Rot. Bonds7

About 1,2-bis(2-methylprop-2-enoyloxy)-4-(sulfomethyl)cyclobutane-1-sulfonic acid

1,2-bis(2-methylprop-2-enoyloxy)-4-(sulfomethyl)cyclobutane-1-sulfonic acid (PubChem CID 90822933) has the molecular formula C13H18O10S2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 1,2-bis(2-methylprop-2-enoyloxy)-4-(sulfomethyl)cyclobutane-1-sulfonic acid.

Molecular Properties

Compound Name1,2-bis(2-methylprop-2-enoyloxy)-4-(sulfomethyl)cyclobutane-1-sulfonic acid
PubChem CID90822933
Molecular FormulaC13H18O10S2
Molecular Weight398.41 g/mol
Exact Mass398.03
IUPAC Name1,2-bis(2-methylprop-2-enoyloxy)-4-(sulfomethyl)cyclobutane-1-sulfonic acid
SMILESC=C(C)C(=O)OC1CC(CS(=O)(=O)O)C1(OC(=O)C(=C)C)S(=O)(=O)O
InChIInChI=1S/C13H18O10S2/c1-7(2)11(14)22-10-5-9(6-24(16,17)18)13(10,25(19,20)21)23-12(15)8(3)4/h9-10H,1,3,5-6H2,2,4H3,(H,16,17,18)(H,19,20,21)
InChIKeyHMGBITORSRLRTL-UHFFFAOYSA-N
XLogP0.09
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1,4-diethylcyclohexyl) 2-methylprop-2-enoate
CID 58844030
(2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate
CID 66666665
(1-methyl-7-propan-2-yl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 129103074
2-adamantyl 2-methylprop-2-enoate
CID 12039948
(2,2-dimethyl-1,3-dioxan-5-yl) 2-methylprop-2-enoate
CID 54028035
(1,2-diethyl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-yl) 2-methylprop-2-enoate
CID 164546618
2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 88912289
(1,7-dihydroxy-3-tricyclo[3.3.1.03,7]nonanyl) 2-methylprop-2-enoate
CID 154557450
[3-(methanesulfonamido)cyclopentyl] 2-methylprop-2-enoate
CID 58980511
(1-isocyanato-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 142751751
[(4S)-4,5-dimethyl-2-propanoyloxycyclohexyl] 2-methylprop-2-enoate
CID 89091482
2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 129061928

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2-methylprop-2-enoyloxy)-4-(sulfomethyl)cyclobutane-1-sulfonic acid?
The IUPAC name of 1,2-bis(2-methylprop-2-enoyloxy)-4-(sulfomethyl)cyclobutane-1-sulfonic acid (CID 90822933) is 1,2-bis(2-methylprop-2-enoyloxy)-4-(sulfomethyl)cyclobutane-1-sulfonic acid.
What is the SMILES notation for 1,2-bis(2-methylprop-2-enoyloxy)-4-(sulfomethyl)cyclobutane-1-sulfonic acid?
The canonical SMILES for 1,2-bis(2-methylprop-2-enoyloxy)-4-(sulfomethyl)cyclobutane-1-sulfonic acid is C=C(C)C(=O)OC1CC(CS(=O)(=O)O)C1(OC(=O)C(=C)C)S(=O)(=O)O.
What is the InChIKey of 1,2-bis(2-methylprop-2-enoyloxy)-4-(sulfomethyl)cyclobutane-1-sulfonic acid?
The InChIKey is HMGBITORSRLRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O10S2/c1-7(2)11(14)22-10-5-9(6-24(16,17)18)13(10,25(19,20)21)23-12(15)8(3)4/h9-10H,1,3,5-6H2,2,4H3,(H,16,17,18)(H,19,20,21).
What are the key properties of 1,2-bis(2-methylprop-2-enoyloxy)-4-(sulfomethyl)cyclobutane-1-sulfonic acid?
1,2-bis(2-methylprop-2-enoyloxy)-4-(sulfomethyl)cyclobutane-1-sulfonic acid has a molecular weight of 398.41 g/mol, XLogP of 0.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2-methylprop-2-enoyloxy)-4-(sulfomethyl)cyclobutane-1-sulfonic acid is sourced from PubChem (CID 90822933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).