methyl 3,4,5-trihydroxy-5-(4-methylphenyl)sulfonylcyclohexa-1,3-diene-1-carboxylate

C15H16O7S — CID 54710158

IUPACmethyl 3,4,5-trihydroxy-5-(4-methylphenyl)sulfonylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(O)=C(O)C(O)(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C15H16O7S/c1-9-3-5-11(6-4-9)23(20,21)15(19)8-10(14(18)22-2)7-12(16)13(15)17/h3-7,16-17,19H,8H2,1-2H3
InChIKeyMGOWOODQXYLXQF-UHFFFAOYSA-N
MW340.35 g/mol
LogP1.29
Rot. Bonds3

About methyl 3,4,5-trihydroxy-5-(4-methylphenyl)sulfonylcyclohexa-1,3-diene-1-carboxylate

methyl 3,4,5-trihydroxy-5-(4-methylphenyl)sulfonylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 54710158) has the molecular formula C15H16O7S and a molecular weight of 340.35 g/mol. Its IUPAC name is methyl 3,4,5-trihydroxy-5-(4-methylphenyl)sulfonylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-trihydroxy-5-(4-methylphenyl)sulfonylcyclohexa-1,3-diene-1-carboxylate
PubChem CID54710158
Molecular FormulaC15H16O7S
Molecular Weight340.35 g/mol
Exact Mass340.06
IUPAC Namemethyl 3,4,5-trihydroxy-5-(4-methylphenyl)sulfonylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(O)=C(O)C(O)(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C15H16O7S/c1-9-3-5-11(6-4-9)23(20,21)15(19)8-10(14(18)22-2)7-12(16)13(15)17/h3-7,16-17,19H,8H2,1-2H3
InChIKeyMGOWOODQXYLXQF-UHFFFAOYSA-N
XLogP1.29
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-iodo-1-methyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 150761246
methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate
CID 3239604
methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-propan-2-yl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate
CID 14690384
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-phenyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate
CID 14690380
methyl 4-[1-hydroxy-4,4-bis[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]benzoate
CID 138585000
methyl 1-(4-methylphenyl)sulfonyl-3-methylsulfonyloxy-3,6-dihydro-2H-pyridine-4-carboxylate
CID 135074084
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
3-methoxy-2-(4-methylphenyl)sulfonyl-3-oxopropanoic acid
CID 20771567
methanol;(4-methyl-1-bicyclo[2.2.2]octanyl) 4-methylbenzenesulfonate
CID 21392681
1-(4-methylphenyl)sulfonylcycloheptane-1-carboxylic acid
CID 43519387

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-trihydroxy-5-(4-methylphenyl)sulfonylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 3,4,5-trihydroxy-5-(4-methylphenyl)sulfonylcyclohexa-1,3-diene-1-carboxylate (CID 54710158) is methyl 3,4,5-trihydroxy-5-(4-methylphenyl)sulfonylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 3,4,5-trihydroxy-5-(4-methylphenyl)sulfonylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 3,4,5-trihydroxy-5-(4-methylphenyl)sulfonylcyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC(O)=C(O)C(O)(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl 3,4,5-trihydroxy-5-(4-methylphenyl)sulfonylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is MGOWOODQXYLXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O7S/c1-9-3-5-11(6-4-9)23(20,21)15(19)8-10(14(18)22-2)7-12(16)13(15)17/h3-7,16-17,19H,8H2,1-2H3.
What are the key properties of methyl 3,4,5-trihydroxy-5-(4-methylphenyl)sulfonylcyclohexa-1,3-diene-1-carboxylate?
methyl 3,4,5-trihydroxy-5-(4-methylphenyl)sulfonylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 340.35 g/mol, XLogP of 1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-trihydroxy-5-(4-methylphenyl)sulfonylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 54710158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).