2,6-dimethyl-1-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid

C10H12O7S — CID 88637716

IUPAC2,6-dimethyl-1-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=CC=C(C(=O)O)C(C)C1(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C10H12O7S/c1-5-3-4-7(8(11)12)6(2)10(5,9(13)14)18(15,16)17/h3-4,6H,1-2H3,(H,11,12)(H,13,14)(H,15,16,17)
InChIKeyNLIMGVDSTJQWRK-UHFFFAOYSA-N
MW276.27 g/mol
LogP0.30
Rot. Bonds3

About 2,6-dimethyl-1-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid

2,6-dimethyl-1-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 88637716) has the molecular formula C10H12O7S and a molecular weight of 276.27 g/mol. Its IUPAC name is 2,6-dimethyl-1-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-1-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID88637716
Molecular FormulaC10H12O7S
Molecular Weight276.27 g/mol
Exact Mass276.03
IUPAC Name2,6-dimethyl-1-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=CC=C(C(=O)O)C(C)C1(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C10H12O7S/c1-5-3-4-7(8(11)12)6(2)10(5,9(13)14)18(15,16)17/h3-4,6H,1-2H3,(H,11,12)(H,13,14)(H,15,16,17)
InChIKeyNLIMGVDSTJQWRK-UHFFFAOYSA-N
XLogP0.30
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2,6-dimethyl-1-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 88637716) is 2,6-dimethyl-1-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2,6-dimethyl-1-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2,6-dimethyl-1-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1=CC=C(C(=O)O)C(C)C1(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2,6-dimethyl-1-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is NLIMGVDSTJQWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O7S/c1-5-3-4-7(8(11)12)6(2)10(5,9(13)14)18(15,16)17/h3-4,6H,1-2H3,(H,11,12)(H,13,14)(H,15,16,17).
What are the key properties of 2,6-dimethyl-1-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid?
2,6-dimethyl-1-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 276.27 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 88637716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).