cyclohexylsulfonylformic acid

C7H12O4S — CID 117036747

IUPACcyclohexylsulfonylformic acid
SMILESO=C(O)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C7H12O4S/c8-7(9)12(10,11)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
InChIKeyXVNRQBROKXWAGU-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.41
Rot. Bonds1

About cyclohexylsulfonylformic acid

cyclohexylsulfonylformic acid (PubChem CID 117036747) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is cyclohexylsulfonylformic acid.

Molecular Properties

Compound Namecyclohexylsulfonylformic acid
PubChem CID117036747
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Namecyclohexylsulfonylformic acid
SMILESO=C(O)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C7H12O4S/c8-7(9)12(10,11)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
InChIKeyXVNRQBROKXWAGU-UHFFFAOYSA-N
XLogP1.41
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexylsulfonylformic acid?
The IUPAC name of cyclohexylsulfonylformic acid (CID 117036747) is cyclohexylsulfonylformic acid.
What is the SMILES notation for cyclohexylsulfonylformic acid?
The canonical SMILES for cyclohexylsulfonylformic acid is O=C(O)S(=O)(=O)C1CCCCC1.
What is the InChIKey of cyclohexylsulfonylformic acid?
The InChIKey is XVNRQBROKXWAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c8-7(9)12(10,11)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9).
What are the key properties of cyclohexylsulfonylformic acid?
cyclohexylsulfonylformic acid has a molecular weight of 192.24 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylsulfonylformic acid is sourced from PubChem (CID 117036747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).