2-(1-adamantyl)-1-cyclohexylsulfonyl-1-fluoroethanesulfonic acid

C18H29FO5S2 — CID 139294463

IUPAC2-(1-adamantyl)-1-cyclohexylsulfonyl-1-fluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C18H29FO5S2/c19-18(26(22,23)24,25(20,21)16-4-2-1-3-5-16)12-17-9-13-6-14(10-17)8-15(7-13)11-17/h13-16H,1-12H2,(H,22,23,24)
InChIKeyNTOWCGUEYKHBGM-UHFFFAOYSA-N
MW408.56 g/mol
LogP3.85
Rot. Bonds5

About 2-(1-adamantyl)-1-cyclohexylsulfonyl-1-fluoroethanesulfonic acid

2-(1-adamantyl)-1-cyclohexylsulfonyl-1-fluoroethanesulfonic acid (PubChem CID 139294463) has the molecular formula C18H29FO5S2 and a molecular weight of 408.56 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-cyclohexylsulfonyl-1-fluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(1-adamantyl)-1-cyclohexylsulfonyl-1-fluoroethanesulfonic acid
PubChem CID139294463
Molecular FormulaC18H29FO5S2
Molecular Weight408.56 g/mol
Exact Mass408.14
IUPAC Name2-(1-adamantyl)-1-cyclohexylsulfonyl-1-fluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C18H29FO5S2/c19-18(26(22,23)24,25(20,21)16-4-2-1-3-5-16)12-17-9-13-6-14(10-17)8-15(7-13)11-17/h13-16H,1-12H2,(H,22,23,24)
InChIKeyNTOWCGUEYKHBGM-UHFFFAOYSA-N
XLogP3.85
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 53.85
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-(1-adamantyl)-1-cyclohexylsulfonyl-1-fluoroethanesulfonic acid?
The IUPAC name of 2-(1-adamantyl)-1-cyclohexylsulfonyl-1-fluoroethanesulfonic acid (CID 139294463) is 2-(1-adamantyl)-1-cyclohexylsulfonyl-1-fluoroethanesulfonic acid.
What is the SMILES notation for 2-(1-adamantyl)-1-cyclohexylsulfonyl-1-fluoroethanesulfonic acid?
The canonical SMILES for 2-(1-adamantyl)-1-cyclohexylsulfonyl-1-fluoroethanesulfonic acid is O=S(=O)(O)C(F)(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)C1CCCCC1.
What is the InChIKey of 2-(1-adamantyl)-1-cyclohexylsulfonyl-1-fluoroethanesulfonic acid?
The InChIKey is NTOWCGUEYKHBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FO5S2/c19-18(26(22,23)24,25(20,21)16-4-2-1-3-5-16)12-17-9-13-6-14(10-17)8-15(7-13)11-17/h13-16H,1-12H2,(H,22,23,24).
What are the key properties of 2-(1-adamantyl)-1-cyclohexylsulfonyl-1-fluoroethanesulfonic acid?
2-(1-adamantyl)-1-cyclohexylsulfonyl-1-fluoroethanesulfonic acid has a molecular weight of 408.56 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-cyclohexylsulfonyl-1-fluoroethanesulfonic acid is sourced from PubChem (CID 139294463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).