2-(tert-butylamino)cyclohexane-1-sulfonate

C10H20NO3S- — CID 58003863

IUPAC2-(tert-butylamino)cyclohexane-1-sulfonate
SMILESCC(C)(C)NC1CCCCC1S(=O)(=O)[O-]
InChIInChI=1S/C10H21NO3S/c1-10(2,3)11-8-6-4-5-7-9(8)15(12,13)14/h8-9,11H,4-7H2,1-3H3,(H,12,13,14)/p-1
InChIKeyWXZUGAFUWWTELE-UHFFFAOYSA-M
MW234.34 g/mol
LogP1.23
Rot. Bonds2

About 2-(tert-butylamino)cyclohexane-1-sulfonate

2-(tert-butylamino)cyclohexane-1-sulfonate (PubChem CID 58003863) has the molecular formula C10H20NO3S- and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-(tert-butylamino)cyclohexane-1-sulfonate.

Molecular Properties

Compound Name2-(tert-butylamino)cyclohexane-1-sulfonate
PubChem CID58003863
Molecular FormulaC10H20NO3S-
Molecular Weight234.34 g/mol
Exact Mass234.12
IUPAC Name2-(tert-butylamino)cyclohexane-1-sulfonate
SMILESCC(C)(C)NC1CCCCC1S(=O)(=O)[O-]
InChIInChI=1S/C10H21NO3S/c1-10(2,3)11-8-6-4-5-7-9(8)15(12,13)14/h8-9,11H,4-7H2,1-3H3,(H,12,13,14)/p-1
InChIKeyWXZUGAFUWWTELE-UHFFFAOYSA-M
XLogP1.23
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
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-(tert-butylamino)cyclohexane-1-sulfonate?
The IUPAC name of 2-(tert-butylamino)cyclohexane-1-sulfonate (CID 58003863) is 2-(tert-butylamino)cyclohexane-1-sulfonate.
What is the SMILES notation for 2-(tert-butylamino)cyclohexane-1-sulfonate?
The canonical SMILES for 2-(tert-butylamino)cyclohexane-1-sulfonate is CC(C)(C)NC1CCCCC1S(=O)(=O)[O-].
What is the InChIKey of 2-(tert-butylamino)cyclohexane-1-sulfonate?
The InChIKey is WXZUGAFUWWTELE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H21NO3S/c1-10(2,3)11-8-6-4-5-7-9(8)15(12,13)14/h8-9,11H,4-7H2,1-3H3,(H,12,13,14)/p-1.
What are the key properties of 2-(tert-butylamino)cyclohexane-1-sulfonate?
2-(tert-butylamino)cyclohexane-1-sulfonate has a molecular weight of 234.34 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)cyclohexane-1-sulfonate is sourced from PubChem (CID 58003863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).