2-hydroxy-1,6-dimethyl-3-methylsulfonylcyclohexa-2,4-diene-1-carboxylic acid

C10H14O5S — CID 150924054

IUPAC2-hydroxy-1,6-dimethyl-3-methylsulfonylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1C=CC(S(C)(=O)=O)=C(O)C1(C)C(=O)O
InChIInChI=1S/C10H14O5S/c1-6-4-5-7(16(3,14)15)8(11)10(6,2)9(12)13/h4-6,11H,1-3H3,(H,12,13)
InChIKeyLEQFMZSLRRDBKG-UHFFFAOYSA-N
MW246.28 g/mol
LogP1.10
Rot. Bonds2

About 2-hydroxy-1,6-dimethyl-3-methylsulfonylcyclohexa-2,4-diene-1-carboxylic acid

2-hydroxy-1,6-dimethyl-3-methylsulfonylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 150924054) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-hydroxy-1,6-dimethyl-3-methylsulfonylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-1,6-dimethyl-3-methylsulfonylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID150924054
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name2-hydroxy-1,6-dimethyl-3-methylsulfonylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1C=CC(S(C)(=O)=O)=C(O)C1(C)C(=O)O
InChIInChI=1S/C10H14O5S/c1-6-4-5-7(16(3,14)15)8(11)10(6,2)9(12)13/h4-6,11H,1-3H3,(H,12,13)
InChIKeyLEQFMZSLRRDBKG-UHFFFAOYSA-N
XLogP1.10
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1,6-dimethyl-3-methylsulfonylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 2-hydroxy-1,6-dimethyl-3-methylsulfonylcyclohexa-2,4-diene-1-carboxylic acid (CID 150924054) is 2-hydroxy-1,6-dimethyl-3-methylsulfonylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 2-hydroxy-1,6-dimethyl-3-methylsulfonylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 2-hydroxy-1,6-dimethyl-3-methylsulfonylcyclohexa-2,4-diene-1-carboxylic acid is CC1C=CC(S(C)(=O)=O)=C(O)C1(C)C(=O)O.
What is the InChIKey of 2-hydroxy-1,6-dimethyl-3-methylsulfonylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is LEQFMZSLRRDBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S/c1-6-4-5-7(16(3,14)15)8(11)10(6,2)9(12)13/h4-6,11H,1-3H3,(H,12,13).
What are the key properties of 2-hydroxy-1,6-dimethyl-3-methylsulfonylcyclohexa-2,4-diene-1-carboxylic acid?
2-hydroxy-1,6-dimethyl-3-methylsulfonylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 246.28 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1,6-dimethyl-3-methylsulfonylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 150924054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).