3-(2,3-dicarboxycyclohexyl)sulfonylcyclohexane-1,2-dicarboxylic acid

C16H22O10S — CID 18976665

IUPAC3-(2,3-dicarboxycyclohexyl)sulfonylcyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)C1CCCC(S(=O)(=O)C2CCCC(C(=O)O)C2C(=O)O)C1C(=O)O
InChIInChI=1S/C16H22O10S/c17-13(18)7-3-1-5-9(11(7)15(21)22)27(25,26)10-6-2-4-8(14(19)20)12(10)16(23)24/h7-12H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyRCJRZDXYUKCKHE-UHFFFAOYSA-N
MW406.41 g/mol
LogP0.31
Rot. Bonds6

About 3-(2,3-dicarboxycyclohexyl)sulfonylcyclohexane-1,2-dicarboxylic acid

3-(2,3-dicarboxycyclohexyl)sulfonylcyclohexane-1,2-dicarboxylic acid (PubChem CID 18976665) has the molecular formula C16H22O10S and a molecular weight of 406.41 g/mol. Its IUPAC name is 3-(2,3-dicarboxycyclohexyl)sulfonylcyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-(2,3-dicarboxycyclohexyl)sulfonylcyclohexane-1,2-dicarboxylic acid
PubChem CID18976665
Molecular FormulaC16H22O10S
Molecular Weight406.41 g/mol
Exact Mass406.09
IUPAC Name3-(2,3-dicarboxycyclohexyl)sulfonylcyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)C1CCCC(S(=O)(=O)C2CCCC(C(=O)O)C2C(=O)O)C1C(=O)O
InChIInChI=1S/C16H22O10S/c17-13(18)7-3-1-5-9(11(7)15(21)22)27(25,26)10-6-2-4-8(14(19)20)12(10)16(23)24/h7-12H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyRCJRZDXYUKCKHE-UHFFFAOYSA-N
XLogP0.31
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dicarboxycyclohexyl)sulfonylcyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 3-(2,3-dicarboxycyclohexyl)sulfonylcyclohexane-1,2-dicarboxylic acid (CID 18976665) is 3-(2,3-dicarboxycyclohexyl)sulfonylcyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 3-(2,3-dicarboxycyclohexyl)sulfonylcyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 3-(2,3-dicarboxycyclohexyl)sulfonylcyclohexane-1,2-dicarboxylic acid is O=C(O)C1CCCC(S(=O)(=O)C2CCCC(C(=O)O)C2C(=O)O)C1C(=O)O.
What is the InChIKey of 3-(2,3-dicarboxycyclohexyl)sulfonylcyclohexane-1,2-dicarboxylic acid?
The InChIKey is RCJRZDXYUKCKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O10S/c17-13(18)7-3-1-5-9(11(7)15(21)22)27(25,26)10-6-2-4-8(14(19)20)12(10)16(23)24/h7-12H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 3-(2,3-dicarboxycyclohexyl)sulfonylcyclohexane-1,2-dicarboxylic acid?
3-(2,3-dicarboxycyclohexyl)sulfonylcyclohexane-1,2-dicarboxylic acid has a molecular weight of 406.41 g/mol, XLogP of 0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dicarboxycyclohexyl)sulfonylcyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 18976665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).