3-(1-adamantyl)-1-fluoropropane-1-sulfonate

C13H20FO3S- — CID 155624082

IUPAC3-(1-adamantyl)-1-fluoropropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21FO3S/c14-12(18(15,16)17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-12H,1-8H2,(H,15,16,17)/p-1
InChIKeyLQWAUYCMRAZEDA-UHFFFAOYSA-M
MW275.36 g/mol
LogP2.82
Rot. Bonds4

About 3-(1-adamantyl)-1-fluoropropane-1-sulfonate

3-(1-adamantyl)-1-fluoropropane-1-sulfonate (PubChem CID 155624082) has the molecular formula C13H20FO3S- and a molecular weight of 275.36 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-fluoropropane-1-sulfonate.

Molecular Properties

Compound Name3-(1-adamantyl)-1-fluoropropane-1-sulfonate
PubChem CID155624082
Molecular FormulaC13H20FO3S-
Molecular Weight275.36 g/mol
Exact Mass275.11
IUPAC Name3-(1-adamantyl)-1-fluoropropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21FO3S/c14-12(18(15,16)17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-12H,1-8H2,(H,15,16,17)/p-1
InChIKeyLQWAUYCMRAZEDA-UHFFFAOYSA-M
XLogP2.82
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1-adamantyl)-1-fluoropropane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 3-(1-adamantyl)-1-fluoropropane-1-sulfonate?
The IUPAC name of 3-(1-adamantyl)-1-fluoropropane-1-sulfonate (CID 155624082) is 3-(1-adamantyl)-1-fluoropropane-1-sulfonate.
What is the SMILES notation for 3-(1-adamantyl)-1-fluoropropane-1-sulfonate?
The canonical SMILES for 3-(1-adamantyl)-1-fluoropropane-1-sulfonate is O=S(=O)([O-])C(F)CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-1-fluoropropane-1-sulfonate?
The InChIKey is LQWAUYCMRAZEDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21FO3S/c14-12(18(15,16)17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-12H,1-8H2,(H,15,16,17)/p-1.
What are the key properties of 3-(1-adamantyl)-1-fluoropropane-1-sulfonate?
3-(1-adamantyl)-1-fluoropropane-1-sulfonate has a molecular weight of 275.36 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1-fluoropropane-1-sulfonate is sourced from PubChem (CID 155624082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).