1-(1-adamantylsulfonyl)-2-cyclohexyl-1-fluoroethanesulfonic acid

C18H29FO5S2 — CID 139294467

IUPAC1-(1-adamantylsulfonyl)-2-cyclohexyl-1-fluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(CC1CCCCC1)S(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29FO5S2/c19-18(26(22,23)24,12-13-4-2-1-3-5-13)25(20,21)17-9-14-6-15(10-17)8-16(7-14)11-17/h13-16H,1-12H2,(H,22,23,24)
InChIKeyKRIJMQCXXDFEGQ-UHFFFAOYSA-N
MW408.56 g/mol
LogP3.85
Rot. Bonds5

About 1-(1-adamantylsulfonyl)-2-cyclohexyl-1-fluoroethanesulfonic acid

1-(1-adamantylsulfonyl)-2-cyclohexyl-1-fluoroethanesulfonic acid (PubChem CID 139294467) has the molecular formula C18H29FO5S2 and a molecular weight of 408.56 g/mol. Its IUPAC name is 1-(1-adamantylsulfonyl)-2-cyclohexyl-1-fluoroethanesulfonic acid.

Molecular Properties

Compound Name1-(1-adamantylsulfonyl)-2-cyclohexyl-1-fluoroethanesulfonic acid
PubChem CID139294467
Molecular FormulaC18H29FO5S2
Molecular Weight408.56 g/mol
Exact Mass408.14
IUPAC Name1-(1-adamantylsulfonyl)-2-cyclohexyl-1-fluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(CC1CCCCC1)S(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29FO5S2/c19-18(26(22,23)24,12-13-4-2-1-3-5-13)25(20,21)17-9-14-6-15(10-17)8-16(7-14)11-17/h13-16H,1-12H2,(H,22,23,24)
InChIKeyKRIJMQCXXDFEGQ-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 1-(1-adamantylsulfonyl)-2-cyclohexyl-1-fluoroethanesulfonic acid?
The IUPAC name of 1-(1-adamantylsulfonyl)-2-cyclohexyl-1-fluoroethanesulfonic acid (CID 139294467) is 1-(1-adamantylsulfonyl)-2-cyclohexyl-1-fluoroethanesulfonic acid.
What is the SMILES notation for 1-(1-adamantylsulfonyl)-2-cyclohexyl-1-fluoroethanesulfonic acid?
The canonical SMILES for 1-(1-adamantylsulfonyl)-2-cyclohexyl-1-fluoroethanesulfonic acid is O=S(=O)(O)C(F)(CC1CCCCC1)S(=O)(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantylsulfonyl)-2-cyclohexyl-1-fluoroethanesulfonic acid?
The InChIKey is KRIJMQCXXDFEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FO5S2/c19-18(26(22,23)24,12-13-4-2-1-3-5-13)25(20,21)17-9-14-6-15(10-17)8-16(7-14)11-17/h13-16H,1-12H2,(H,22,23,24).
What are the key properties of 1-(1-adamantylsulfonyl)-2-cyclohexyl-1-fluoroethanesulfonic acid?
1-(1-adamantylsulfonyl)-2-cyclohexyl-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 1-(1-adamantylsulfonyl)-2-cyclohexyl-1-fluoroethanesulfonic acid is sourced from PubChem (CID 139294467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).