2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid

C17H24O7S — CID 88912289

IUPAC2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCCS(=O)(=O)O)(C3)C2
InChIInChI=1S/C17H24O7S/c1-11(2)14(18)24-17-8-12-5-13(9-17)7-16(6-12,10-17)15(19)23-3-4-25(20,21)22/h12-13H,1,3-10H2,2H3,(H,20,21,22)
InChIKeyPHBRBKQNLOOHGS-UHFFFAOYSA-N
MW372.44 g/mol
LogP1.88
Rot. Bonds6

About 2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid

2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid (PubChem CID 88912289) has the molecular formula C17H24O7S and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
PubChem CID88912289
Molecular FormulaC17H24O7S
Molecular Weight372.44 g/mol
Exact Mass372.12
IUPAC Name2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCCS(=O)(=O)O)(C3)C2
InChIInChI=1S/C17H24O7S/c1-11(2)14(18)24-17-8-12-5-13(9-17)7-16(6-12,10-17)15(19)23-3-4-25(20,21)22/h12-13H,1,3-10H2,2H3,(H,20,21,22)
InChIKeyPHBRBKQNLOOHGS-UHFFFAOYSA-N
XLogP1.88
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 137432134
2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 129061928
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
oxolan-2-yl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 139888995
3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid
CID 58493891
[3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 126502506
2-[3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoyloxy]ethanesulfonic acid
CID 153471795
[3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate
CID 59119894
[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate
CID 137432341
bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate
CID 70192145
methoxymethyl 3-acetyloxyadamantane-1-carboxylate
CID 118344723
[3-[2-(3-methyloxetan-3-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 25116032

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid?
The IUPAC name of 2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid (CID 88912289) is 2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid is C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCCS(=O)(=O)O)(C3)C2.
What is the InChIKey of 2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid?
The InChIKey is PHBRBKQNLOOHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O7S/c1-11(2)14(18)24-17-8-12-5-13(9-17)7-16(6-12,10-17)15(19)23-3-4-25(20,21)22/h12-13H,1,3-10H2,2H3,(H,20,21,22).
What are the key properties of 2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid?
2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid has a molecular weight of 372.44 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 88912289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).