2-cyclohexyl-1-ethylsulfonyl-1-fluoroethanesulfonic acid

C10H19FO5S2 — CID 139293564

IUPAC2-cyclohexyl-1-ethylsulfonyl-1-fluoroethanesulfonic acid
SMILESCCS(=O)(=O)C(F)(CC1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C10H19FO5S2/c1-2-17(12,13)10(11,18(14,15)16)8-9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H,14,15,16)
InChIKeyLRAJGFCVVICYRS-UHFFFAOYSA-N
MW302.39 g/mol
LogP1.90
Rot. Bonds5

About 2-cyclohexyl-1-ethylsulfonyl-1-fluoroethanesulfonic acid

2-cyclohexyl-1-ethylsulfonyl-1-fluoroethanesulfonic acid (PubChem CID 139293564) has the molecular formula C10H19FO5S2 and a molecular weight of 302.39 g/mol. Its IUPAC name is 2-cyclohexyl-1-ethylsulfonyl-1-fluoroethanesulfonic acid.

Molecular Properties

Compound Name2-cyclohexyl-1-ethylsulfonyl-1-fluoroethanesulfonic acid
PubChem CID139293564
Molecular FormulaC10H19FO5S2
Molecular Weight302.39 g/mol
Exact Mass302.07
IUPAC Name2-cyclohexyl-1-ethylsulfonyl-1-fluoroethanesulfonic acid
SMILESCCS(=O)(=O)C(F)(CC1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C10H19FO5S2/c1-2-17(12,13)10(11,18(14,15)16)8-9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H,14,15,16)
InChIKeyLRAJGFCVVICYRS-UHFFFAOYSA-N
XLogP1.90
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 51.90
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-cyclohexyl-1-ethylsulfonyl-1-fluoroethanesulfonic acid?
The IUPAC name of 2-cyclohexyl-1-ethylsulfonyl-1-fluoroethanesulfonic acid (CID 139293564) is 2-cyclohexyl-1-ethylsulfonyl-1-fluoroethanesulfonic acid.
What is the SMILES notation for 2-cyclohexyl-1-ethylsulfonyl-1-fluoroethanesulfonic acid?
The canonical SMILES for 2-cyclohexyl-1-ethylsulfonyl-1-fluoroethanesulfonic acid is CCS(=O)(=O)C(F)(CC1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 2-cyclohexyl-1-ethylsulfonyl-1-fluoroethanesulfonic acid?
The InChIKey is LRAJGFCVVICYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19FO5S2/c1-2-17(12,13)10(11,18(14,15)16)8-9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H,14,15,16).
What are the key properties of 2-cyclohexyl-1-ethylsulfonyl-1-fluoroethanesulfonic acid?
2-cyclohexyl-1-ethylsulfonyl-1-fluoroethanesulfonic acid has a molecular weight of 302.39 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-ethylsulfonyl-1-fluoroethanesulfonic acid is sourced from PubChem (CID 139293564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).