4,4,6,6-tetramethyl-5-sulfocyclohexene-1,3-dicarboxylic acid

C12H18O7S — CID 141298094

IUPAC4,4,6,6-tetramethyl-5-sulfocyclohexene-1,3-dicarboxylic acid
SMILESCC1(C)C(C(=O)O)=CC(C(=O)O)C(C)(C)C1S(=O)(=O)O
InChIInChI=1S/C12H18O7S/c1-11(2)6(8(13)14)5-7(9(15)16)12(3,4)10(11)20(17,18)19/h5-6,10H,1-4H3,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyDULNEZCFWQEGIP-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.02
Rot. Bonds3

About 4,4,6,6-tetramethyl-5-sulfocyclohexene-1,3-dicarboxylic acid

4,4,6,6-tetramethyl-5-sulfocyclohexene-1,3-dicarboxylic acid (PubChem CID 141298094) has the molecular formula C12H18O7S and a molecular weight of 306.34 g/mol. Its IUPAC name is 4,4,6,6-tetramethyl-5-sulfocyclohexene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,4,6,6-tetramethyl-5-sulfocyclohexene-1,3-dicarboxylic acid
PubChem CID141298094
Molecular FormulaC12H18O7S
Molecular Weight306.34 g/mol
Exact Mass306.08
IUPAC Name4,4,6,6-tetramethyl-5-sulfocyclohexene-1,3-dicarboxylic acid
SMILESCC1(C)C(C(=O)O)=CC(C(=O)O)C(C)(C)C1S(=O)(=O)O
InChIInChI=1S/C12H18O7S/c1-11(2)6(8(13)14)5-7(9(15)16)12(3,4)10(11)20(17,18)19/h5-6,10H,1-4H3,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyDULNEZCFWQEGIP-UHFFFAOYSA-N
XLogP1.02
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.02
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 4,4,6,6-tetramethyl-5-sulfocyclohexene-1,3-dicarboxylic acid?
The IUPAC name of 4,4,6,6-tetramethyl-5-sulfocyclohexene-1,3-dicarboxylic acid (CID 141298094) is 4,4,6,6-tetramethyl-5-sulfocyclohexene-1,3-dicarboxylic acid.
What is the SMILES notation for 4,4,6,6-tetramethyl-5-sulfocyclohexene-1,3-dicarboxylic acid?
The canonical SMILES for 4,4,6,6-tetramethyl-5-sulfocyclohexene-1,3-dicarboxylic acid is CC1(C)C(C(=O)O)=CC(C(=O)O)C(C)(C)C1S(=O)(=O)O.
What is the InChIKey of 4,4,6,6-tetramethyl-5-sulfocyclohexene-1,3-dicarboxylic acid?
The InChIKey is DULNEZCFWQEGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7S/c1-11(2)6(8(13)14)5-7(9(15)16)12(3,4)10(11)20(17,18)19/h5-6,10H,1-4H3,(H,13,14)(H,15,16)(H,17,18,19).
What are the key properties of 4,4,6,6-tetramethyl-5-sulfocyclohexene-1,3-dicarboxylic acid?
4,4,6,6-tetramethyl-5-sulfocyclohexene-1,3-dicarboxylic acid has a molecular weight of 306.34 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6,6-tetramethyl-5-sulfocyclohexene-1,3-dicarboxylic acid is sourced from PubChem (CID 141298094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).