4-(diethylamino)cyclohexane-1-sulfonic acid

C10H21NO3S — CID 87542450

IUPAC4-(diethylamino)cyclohexane-1-sulfonic acid
SMILESCCN(CC)C1CCC(S(=O)(=O)O)CC1
InChIInChI=1S/C10H21NO3S/c1-3-11(4-2)9-5-7-10(8-6-9)15(12,13)14/h9-10H,3-8H2,1-2H3,(H,12,13,14)
InChIKeyANLINWGXDRHMEM-UHFFFAOYSA-N
MW235.35 g/mol
LogP1.53
Rot. Bonds4

About 4-(diethylamino)cyclohexane-1-sulfonic acid

4-(diethylamino)cyclohexane-1-sulfonic acid (PubChem CID 87542450) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 4-(diethylamino)cyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name4-(diethylamino)cyclohexane-1-sulfonic acid
PubChem CID87542450
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name4-(diethylamino)cyclohexane-1-sulfonic acid
SMILESCCN(CC)C1CCC(S(=O)(=O)O)CC1
InChIInChI=1S/C10H21NO3S/c1-3-11(4-2)9-5-7-10(8-6-9)15(12,13)14/h9-10H,3-8H2,1-2H3,(H,12,13,14)
InChIKeyANLINWGXDRHMEM-UHFFFAOYSA-N
XLogP1.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(diethylamino)cyclohexane-1-sulfonic acid?
The IUPAC name of 4-(diethylamino)cyclohexane-1-sulfonic acid (CID 87542450) is 4-(diethylamino)cyclohexane-1-sulfonic acid.
What is the SMILES notation for 4-(diethylamino)cyclohexane-1-sulfonic acid?
The canonical SMILES for 4-(diethylamino)cyclohexane-1-sulfonic acid is CCN(CC)C1CCC(S(=O)(=O)O)CC1.
What is the InChIKey of 4-(diethylamino)cyclohexane-1-sulfonic acid?
The InChIKey is ANLINWGXDRHMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-3-11(4-2)9-5-7-10(8-6-9)15(12,13)14/h9-10H,3-8H2,1-2H3,(H,12,13,14).
What are the key properties of 4-(diethylamino)cyclohexane-1-sulfonic acid?
4-(diethylamino)cyclohexane-1-sulfonic acid has a molecular weight of 235.35 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)cyclohexane-1-sulfonic acid is sourced from PubChem (CID 87542450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).