2-fluoro-3-(2-phenylpropan-2-ylamino)propane-1-sulfonic acid

C12H18FNO3S — CID 58691891

IUPAC2-fluoro-3-(2-phenylpropan-2-ylamino)propane-1-sulfonic acid
SMILESCC(C)(NCC(F)CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C12H18FNO3S/c1-12(2,10-6-4-3-5-7-10)14-8-11(13)9-18(15,16)17/h3-7,11,14H,8-9H2,1-2H3,(H,15,16,17)
InChIKeyXIVKDVWKXURIQS-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.74
Rot. Bonds6

About 2-fluoro-3-(2-phenylpropan-2-ylamino)propane-1-sulfonic acid

2-fluoro-3-(2-phenylpropan-2-ylamino)propane-1-sulfonic acid (PubChem CID 58691891) has the molecular formula C12H18FNO3S and a molecular weight of 275.34 g/mol. Its IUPAC name is 2-fluoro-3-(2-phenylpropan-2-ylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-fluoro-3-(2-phenylpropan-2-ylamino)propane-1-sulfonic acid
PubChem CID58691891
Molecular FormulaC12H18FNO3S
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Name2-fluoro-3-(2-phenylpropan-2-ylamino)propane-1-sulfonic acid
SMILESCC(C)(NCC(F)CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C12H18FNO3S/c1-12(2,10-6-4-3-5-7-10)14-8-11(13)9-18(15,16)17/h3-7,11,14H,8-9H2,1-2H3,(H,15,16,17)
InChIKeyXIVKDVWKXURIQS-UHFFFAOYSA-N
XLogP1.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.74
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-(tert-butylamino)-2-fluoropropane-1-sulfonic acid
CID 58692024
2-fluoro-3-[[(1R)-1-phenylethyl]amino]propane-1-sulfonic acid
CID 58692033
(2S)-2-fluoro-3-[[(1R)-1-phenylpropyl]amino]propane-1-sulfonic acid
CID 58692015
(2S)-2-fluoro-3-(1-phenylpropan-2-ylamino)propane-1-sulfonic acid
CID 58691935
2-phenyl-N-(2-propan-2-ylsulfonylethyl)propan-2-amine
CID 113251242
3-anilino-2-methylpropane-1-sulfonic acid
CID 23361599
N-(2-phenylpropan-2-yl)dodecan-1-amine
CID 18319434
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933
[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 141047745
3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(2-phenylpropan-2-ylamino)ethyl]phenyl]propanoic acid
CID 24958079
3-anilinopropane-1,2-disulfonic acid
CID 88633278

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(2-phenylpropan-2-ylamino)propane-1-sulfonic acid?
The IUPAC name of 2-fluoro-3-(2-phenylpropan-2-ylamino)propane-1-sulfonic acid (CID 58691891) is 2-fluoro-3-(2-phenylpropan-2-ylamino)propane-1-sulfonic acid.
What is the SMILES notation for 2-fluoro-3-(2-phenylpropan-2-ylamino)propane-1-sulfonic acid?
The canonical SMILES for 2-fluoro-3-(2-phenylpropan-2-ylamino)propane-1-sulfonic acid is CC(C)(NCC(F)CS(=O)(=O)O)c1ccccc1.
What is the InChIKey of 2-fluoro-3-(2-phenylpropan-2-ylamino)propane-1-sulfonic acid?
The InChIKey is XIVKDVWKXURIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3S/c1-12(2,10-6-4-3-5-7-10)14-8-11(13)9-18(15,16)17/h3-7,11,14H,8-9H2,1-2H3,(H,15,16,17).
What are the key properties of 2-fluoro-3-(2-phenylpropan-2-ylamino)propane-1-sulfonic acid?
2-fluoro-3-(2-phenylpropan-2-ylamino)propane-1-sulfonic acid has a molecular weight of 275.34 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(2-phenylpropan-2-ylamino)propane-1-sulfonic acid is sourced from PubChem (CID 58691891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).