[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-dien-1-yl]methanesulfonic acid

C13H20O5S — CID 158123605

IUPAC[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-dien-1-yl]methanesulfonic acid
SMILESC[C@H]1C=CC=CC1(CS(=O)(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H20O5S/c1-10-7-5-6-8-13(10,9-19(15,16)17)11(14)18-12(2,3)4/h5-8,10H,9H2,1-4H3,(H,15,16,17)/t10-,13?/m0/s1
InChIKeyZIQVNIFGQHBHJD-NKUHCKNESA-N
MW288.37 g/mol
LogP1.96
Rot. Bonds3

About [(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-dien-1-yl]methanesulfonic acid

[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-dien-1-yl]methanesulfonic acid (PubChem CID 158123605) has the molecular formula C13H20O5S and a molecular weight of 288.37 g/mol. Its IUPAC name is [(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-dien-1-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-dien-1-yl]methanesulfonic acid
PubChem CID158123605
Molecular FormulaC13H20O5S
Molecular Weight288.37 g/mol
Exact Mass288.10
IUPAC Name[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-dien-1-yl]methanesulfonic acid
SMILESC[C@H]1C=CC=CC1(CS(=O)(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H20O5S/c1-10-7-5-6-8-13(10,9-19(15,16)17)11(14)18-12(2,3)4/h5-8,10H,9H2,1-4H3,(H,15,16,17)/t10-,13?/m0/s1
InChIKeyZIQVNIFGQHBHJD-NKUHCKNESA-N
XLogP1.96
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.96
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

bromo 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate
CID 174689520
(3-hydroxy-2-methyl-2-nitropropyl) 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 141183010
[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino] 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate
CID 175286310
tert-butyl (3S)-3-methyl-2-oxooxepine-3-carboxylate
CID 122209852
5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-1,3-diene-1-sulfonic acid
CID 174445303
cis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate
CID 117063224
1-(1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-2-one
CID 141440234
(1,6-dimethylcyclohexa-2,4-dien-1-yl) 2,2,2-trichloroacetate
CID 175877756
(1,6-dimethylcyclohexa-2,4-dien-1-yl) carbamate
CID 141274704
5-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylsulfonylsulfonylsulfonyl-5,6-dimethylcyclohexa-1,3-diene
CID 141143563
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate
CID 141068386
5,6-dimethyl-5-propylsulfonylcyclohexa-1,3-diene
CID 141073371

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-dien-1-yl]methanesulfonic acid?
The IUPAC name of [(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-dien-1-yl]methanesulfonic acid (CID 158123605) is [(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-dien-1-yl]methanesulfonic acid.
What is the SMILES notation for [(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-dien-1-yl]methanesulfonic acid?
The canonical SMILES for [(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-dien-1-yl]methanesulfonic acid is C[C@H]1C=CC=CC1(CS(=O)(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of [(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-dien-1-yl]methanesulfonic acid?
The InChIKey is ZIQVNIFGQHBHJD-NKUHCKNESA-N. The full InChI is InChI=1S/C13H20O5S/c1-10-7-5-6-8-13(10,9-19(15,16)17)11(14)18-12(2,3)4/h5-8,10H,9H2,1-4H3,(H,15,16,17)/t10-,13?/m0/s1.
What are the key properties of [(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-dien-1-yl]methanesulfonic acid?
[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-dien-1-yl]methanesulfonic acid has a molecular weight of 288.37 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-dien-1-yl]methanesulfonic acid is sourced from PubChem (CID 158123605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).