(2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfonic acid

C13H22FNO3S — CID 58691917

IUPAC(2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@@H](F)CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22FNO3S/c14-12(8-19(16,17)18)7-15-13-4-9-1-10(5-13)3-11(2-9)6-13/h9-12,15H,1-8H2,(H,16,17,18)/t9?,10?,11?,12-,13?/m0/s1
InChIKeyKQXJNFDEMRICSH-RFMXUXEOSA-N
MW291.39 g/mol
LogP1.77
Rot. Bonds5

About (2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfonic acid

(2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfonic acid (PubChem CID 58691917) has the molecular formula C13H22FNO3S and a molecular weight of 291.39 g/mol. Its IUPAC name is (2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfonic acid
PubChem CID58691917
Molecular FormulaC13H22FNO3S
Molecular Weight291.39 g/mol
Exact Mass291.13
IUPAC Name(2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@@H](F)CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22FNO3S/c14-12(8-19(16,17)18)7-15-13-4-9-1-10(5-13)3-11(2-9)6-13/h9-12,15H,1-8H2,(H,16,17,18)/t9?,10?,11?,12-,13?/m0/s1
InChIKeyKQXJNFDEMRICSH-RFMXUXEOSA-N
XLogP1.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid
CID 58691969
4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonic acid
CID 88856240
3-(1-adamantylamino)-2-aminopropanoic acid
CID 103231283
1-(1-adamantylamino)-N-methylmethanesulfonamide
CID 123878193
(2R,3S,4R)-5-(1-adamantylamino)pentane-1,2,3,4-tetrol
CID 134815023
3-(tert-butylamino)-2-fluoropropane-1-sulfonic acid
CID 58692024
CID 140659618
CID 140659618
2-(1-adamantylmethyl)-3-aminopropane-1-sulfonic acid
CID 11976063
2-(1-adamantylamino)-1-(2-chlorophenyl)ethanol
CID 60903108
1-(1-adamantyl)-2-(1-adamantylamino)ethanone
CID 3292373
N-(2-methylpropyl)bicyclo[1.1.1]pentan-1-amine
CID 140933832
2-(1-adamantylcarbamoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134383328

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfonic acid?
The IUPAC name of (2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfonic acid (CID 58691917) is (2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfonic acid.
What is the SMILES notation for (2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfonic acid?
The canonical SMILES for (2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfonic acid is O=S(=O)(O)C[C@@H](F)CNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfonic acid?
The InChIKey is KQXJNFDEMRICSH-RFMXUXEOSA-N. The full InChI is InChI=1S/C13H22FNO3S/c14-12(8-19(16,17)18)7-15-13-4-9-1-10(5-13)3-11(2-9)6-13/h9-12,15H,1-8H2,(H,16,17,18)/t9?,10?,11?,12-,13?/m0/s1.
What are the key properties of (2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfonic acid?
(2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfonic acid has a molecular weight of 291.39 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 58691917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).