5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-1,3-diene-1-sulfonic acid

C12H18O5S — CID 174445303

IUPAC5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-1,3-diene-1-sulfonic acid
SMILESCC(C)(C)OC(=O)C1(C)C=CC=C(S(=O)(=O)O)C1
InChIInChI=1S/C12H18O5S/c1-11(2,3)17-10(13)12(4)7-5-6-9(8-12)18(14,15)16/h5-7H,8H2,1-4H3,(H,14,15,16)
InChIKeyIGIHCHCYFMARDE-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.07
Rot. Bonds2

About 5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-1,3-diene-1-sulfonic acid

5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 174445303) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is 5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-1,3-diene-1-sulfonic acid
PubChem CID174445303
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Name5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-1,3-diene-1-sulfonic acid
SMILESCC(C)(C)OC(=O)C1(C)C=CC=C(S(=O)(=O)O)C1
InChIInChI=1S/C12H18O5S/c1-11(2,3)17-10(13)12(4)7-5-6-9(8-12)18(14,15)16/h5-7H,8H2,1-4H3,(H,14,15,16)
InChIKeyIGIHCHCYFMARDE-UHFFFAOYSA-N
XLogP2.07
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1,5-diaminocyclohexa-2,4-diene-1-carboxylate
CID 66935418
tert-butyl piperazine-1-carboxylate;(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 162059899
tert-butyl (3S)-3-methyl-2-oxooxepine-3-carboxylate
CID 122209852
tert-butyl 5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylate
CID 167717750
[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-dien-1-yl]methanesulfonic acid
CID 158123605
tert-butyl pyridine-2-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174380776
CID 87631094
CID 87631094
tert-butyl 2-amino-4-iodo-3H-pyridine-4-carboxylate
CID 151228239
5-[(E)-but-1-enyl]-1-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-sulfonic acid
CID 87951931
4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 23149699
tert-butyl 2-methylspiro[2.2]pentane-2-carboxylate
CID 130268262
tert-butyl 1-(2,2-dimethylbut-3-enyl)-3-methyl-2H-pyrrole-3-carboxylate
CID 154669853

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-1,3-diene-1-sulfonic acid (CID 174445303) is 5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-1,3-diene-1-sulfonic acid is CC(C)(C)OC(=O)C1(C)C=CC=C(S(=O)(=O)O)C1.
What is the InChIKey of 5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is IGIHCHCYFMARDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5S/c1-11(2,3)17-10(13)12(4)7-5-6-9(8-12)18(14,15)16/h5-7H,8H2,1-4H3,(H,14,15,16).
What are the key properties of 5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-1,3-diene-1-sulfonic acid?
5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 274.34 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 174445303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).