4-(2-methoxyethylsulfonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid

C13H25NO5S — CID 102627799

IUPAC4-(2-methoxyethylsulfonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCOCCS(=O)(=O)NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C13H25NO5S/c1-9-11(14-20(17,18)8-7-19-4)6-5-10(12(15)16)13(9,2)3/h9-11,14H,5-8H2,1-4H3,(H,15,16)
InChIKeyNFUBJQLLBHOZAG-UHFFFAOYSA-N
MW307.41 g/mol
LogP1.08
Rot. Bonds6

About 4-(2-methoxyethylsulfonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid

4-(2-methoxyethylsulfonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 102627799) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is 4-(2-methoxyethylsulfonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-methoxyethylsulfonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID102627799
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Name4-(2-methoxyethylsulfonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCOCCS(=O)(=O)NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C13H25NO5S/c1-9-11(14-20(17,18)8-7-19-4)6-5-10(12(15)16)13(9,2)3/h9-11,14H,5-8H2,1-4H3,(H,15,16)
InChIKeyNFUBJQLLBHOZAG-UHFFFAOYSA-N
XLogP1.08
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylsulfonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2-methoxyethylsulfonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 102627799) is 4-(2-methoxyethylsulfonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2-methoxyethylsulfonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2-methoxyethylsulfonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid is COCCS(=O)(=O)NC1CCC(C(=O)O)C(C)(C)C1C.
What is the InChIKey of 4-(2-methoxyethylsulfonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is NFUBJQLLBHOZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-9-11(14-20(17,18)8-7-19-4)6-5-10(12(15)16)13(9,2)3/h9-11,14H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 4-(2-methoxyethylsulfonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
4-(2-methoxyethylsulfonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylsulfonylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102627799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).