1-tert-butylcyclohexane-1-sulfonic acid

C10H20O3S — CID 22930345

IUPAC1-tert-butylcyclohexane-1-sulfonic acid
SMILESCC(C)(C)C1(S(=O)(=O)O)CCCCC1
InChIInChI=1S/C10H20O3S/c1-9(2,3)10(14(11,12)13)7-5-4-6-8-10/h4-8H2,1-3H3,(H,11,12,13)
InChIKeyJITXLTLNJIRPBR-UHFFFAOYSA-N
MW220.33 g/mol
LogP2.62
Rot. Bonds1

About 1-tert-butylcyclohexane-1-sulfonic acid

1-tert-butylcyclohexane-1-sulfonic acid (PubChem CID 22930345) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is 1-tert-butylcyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name1-tert-butylcyclohexane-1-sulfonic acid
PubChem CID22930345
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name1-tert-butylcyclohexane-1-sulfonic acid
SMILESCC(C)(C)C1(S(=O)(=O)O)CCCCC1
InChIInChI=1S/C10H20O3S/c1-9(2,3)10(14(11,12)13)7-5-4-6-8-10/h4-8H2,1-3H3,(H,11,12,13)
InChIKeyJITXLTLNJIRPBR-UHFFFAOYSA-N
XLogP2.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-tert-butylcyclohexane-1-sulfonic acid?
The IUPAC name of 1-tert-butylcyclohexane-1-sulfonic acid (CID 22930345) is 1-tert-butylcyclohexane-1-sulfonic acid.
What is the SMILES notation for 1-tert-butylcyclohexane-1-sulfonic acid?
The canonical SMILES for 1-tert-butylcyclohexane-1-sulfonic acid is CC(C)(C)C1(S(=O)(=O)O)CCCCC1.
What is the InChIKey of 1-tert-butylcyclohexane-1-sulfonic acid?
The InChIKey is JITXLTLNJIRPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-9(2,3)10(14(11,12)13)7-5-4-6-8-10/h4-8H2,1-3H3,(H,11,12,13).
What are the key properties of 1-tert-butylcyclohexane-1-sulfonic acid?
1-tert-butylcyclohexane-1-sulfonic acid has a molecular weight of 220.33 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylcyclohexane-1-sulfonic acid is sourced from PubChem (CID 22930345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).