4-(3-fluoro-1-adamantyl)butane-1-sulfonate

C14H22FO3S- — CID 166570782

IUPAC4-(3-fluoro-1-adamantyl)butane-1-sulfonate
SMILESO=S(=O)([O-])CCCCC12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C14H23FO3S/c15-14-8-11-5-12(9-14)7-13(6-11,10-14)3-1-2-4-19(16,17)18/h11-12H,1-10H2,(H,16,17,18)/p-1
InChIKeyHJZQDLQWNSDWNC-UHFFFAOYSA-M
MW289.39 g/mol
LogP3.01
Rot. Bonds5

About 4-(3-fluoro-1-adamantyl)butane-1-sulfonate

4-(3-fluoro-1-adamantyl)butane-1-sulfonate (PubChem CID 166570782) has the molecular formula C14H22FO3S- and a molecular weight of 289.39 g/mol. Its IUPAC name is 4-(3-fluoro-1-adamantyl)butane-1-sulfonate.

Molecular Properties

Compound Name4-(3-fluoro-1-adamantyl)butane-1-sulfonate
PubChem CID166570782
Molecular FormulaC14H22FO3S-
Molecular Weight289.39 g/mol
Exact Mass289.13
IUPAC Name4-(3-fluoro-1-adamantyl)butane-1-sulfonate
SMILESO=S(=O)([O-])CCCCC12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C14H23FO3S/c15-14-8-11-5-12(9-14)7-13(6-11,10-14)3-1-2-4-19(16,17)18/h11-12H,1-10H2,(H,16,17,18)/p-1
InChIKeyHJZQDLQWNSDWNC-UHFFFAOYSA-M
XLogP3.01
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(Adamantan-1-yl)methanesulfonyl chloride
CID 84083477
2-(Adamantan-1-yl)ethane-1-sulfonyl chloride
CID 84083481
(Bicyclo(2.2.2)octan-1-yl)methanesulfonyl fluoride
CID 165453304
1-Adamantylmethylsulfonic acid
CID 88865238
1-Adamantyl(difluoro)methanesulfonic acid
CID 23082464
2-(1-Adamantyl)-1,1-difluoroethanesulfonic acid
CID 23082466
2-(1-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 23082493
Sodium 2-(adamantan-1-yl)-1,1-difluoroethane-1-sulfonate
CID 59471130
2-(1-Adamantyl)-1,1-difluoroethanesulfonate
CID 59471131
1-Adamantyl(difluoro)methanesulfonate
CID 59660378
2-(1-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59850789
Sodium 2-(adamantan-1-yl)-1,1-difluoroethane-1-sulfinate
CID 68787320

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-1-adamantyl)butane-1-sulfonate?
The IUPAC name of 4-(3-fluoro-1-adamantyl)butane-1-sulfonate (CID 166570782) is 4-(3-fluoro-1-adamantyl)butane-1-sulfonate.
What is the SMILES notation for 4-(3-fluoro-1-adamantyl)butane-1-sulfonate?
The canonical SMILES for 4-(3-fluoro-1-adamantyl)butane-1-sulfonate is O=S(=O)([O-])CCCCC12CC3CC(CC(F)(C3)C1)C2.
What is the InChIKey of 4-(3-fluoro-1-adamantyl)butane-1-sulfonate?
The InChIKey is HJZQDLQWNSDWNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H23FO3S/c15-14-8-11-5-12(9-14)7-13(6-11,10-14)3-1-2-4-19(16,17)18/h11-12H,1-10H2,(H,16,17,18)/p-1.
What are the key properties of 4-(3-fluoro-1-adamantyl)butane-1-sulfonate?
4-(3-fluoro-1-adamantyl)butane-1-sulfonate has a molecular weight of 289.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-1-adamantyl)butane-1-sulfonate is sourced from PubChem (CID 166570782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).