(2R)-1-(3,5-difluorophenyl)propane-2-sulfonic acid

C9H10F2O3S — CID 165179665

IUPAC(2R)-1-(3,5-difluorophenyl)propane-2-sulfonic acid
SMILESC[C@H](Cc1cc(F)cc(F)c1)S(=O)(=O)O
InChIInChI=1S/C9H10F2O3S/c1-6(15(12,13)14)2-7-3-8(10)5-9(11)4-7/h3-6H,2H2,1H3,(H,12,13,14)/t6-/m1/s1
InChIKeyLKZPJVCVSDTMFN-ZCFIWIBFSA-N
MW236.24 g/mol
LogP1.78
Rot. Bonds3

About (2R)-1-(3,5-difluorophenyl)propane-2-sulfonic acid

(2R)-1-(3,5-difluorophenyl)propane-2-sulfonic acid (PubChem CID 165179665) has the molecular formula C9H10F2O3S and a molecular weight of 236.24 g/mol. Its IUPAC name is (2R)-1-(3,5-difluorophenyl)propane-2-sulfonic acid.

Molecular Properties

Compound Name(2R)-1-(3,5-difluorophenyl)propane-2-sulfonic acid
PubChem CID165179665
Molecular FormulaC9H10F2O3S
Molecular Weight236.24 g/mol
Exact Mass236.03
IUPAC Name(2R)-1-(3,5-difluorophenyl)propane-2-sulfonic acid
SMILESC[C@H](Cc1cc(F)cc(F)c1)S(=O)(=O)O
InChIInChI=1S/C9H10F2O3S/c1-6(15(12,13)14)2-7-3-8(10)5-9(11)4-7/h3-6H,2H2,1H3,(H,12,13,14)/t6-/m1/s1
InChIKeyLKZPJVCVSDTMFN-ZCFIWIBFSA-N
XLogP1.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-difluorophenyl)-3-methylbutan-2-amine
CID 105404517
1-(2-chloropropyl)-3,5-difluorobenzene
CID 126973917
4-(3,5-difluorophenyl)-3-methylbutanoic acid
CID 105411374
1-(3,5-difluorophenyl)-2-methylpentan-3-ol
CID 105407726
N-[1-(3,5-difluorophenyl)propan-2-yl]propanamide
CID 145176133
2-[[2-cyano-3-(3,5-difluorophenyl)propyl]sulfonylmethyl]-3-(3,5-difluorophenyl)propanenitrile
CID 141482544
(2R)-2-amino-3-(3,5-difluorophenyl)propan-1-ol
CID 162341885
1-(3,5-difluorophenyl)-2-methylpentan-3-amine
CID 105404557
oct-4-yne-2,7-disulfonic acid
CID 175043464
2-[(3,5-difluorophenyl)methyl]propane-1,3-diol
CID 105411055
2-[(3,5-difluorophenyl)methyl]-4-methylpentan-1-ol
CID 105410776
1-(3,5-difluorophenyl)propan-2-yl N,N-dimethylcarbamate
CID 142678960

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,5-difluorophenyl)propane-2-sulfonic acid?
The IUPAC name of (2R)-1-(3,5-difluorophenyl)propane-2-sulfonic acid (CID 165179665) is (2R)-1-(3,5-difluorophenyl)propane-2-sulfonic acid.
What is the SMILES notation for (2R)-1-(3,5-difluorophenyl)propane-2-sulfonic acid?
The canonical SMILES for (2R)-1-(3,5-difluorophenyl)propane-2-sulfonic acid is C[C@H](Cc1cc(F)cc(F)c1)S(=O)(=O)O.
What is the InChIKey of (2R)-1-(3,5-difluorophenyl)propane-2-sulfonic acid?
The InChIKey is LKZPJVCVSDTMFN-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H10F2O3S/c1-6(15(12,13)14)2-7-3-8(10)5-9(11)4-7/h3-6H,2H2,1H3,(H,12,13,14)/t6-/m1/s1.
What are the key properties of (2R)-1-(3,5-difluorophenyl)propane-2-sulfonic acid?
(2R)-1-(3,5-difluorophenyl)propane-2-sulfonic acid has a molecular weight of 236.24 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,5-difluorophenyl)propane-2-sulfonic acid is sourced from PubChem (CID 165179665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).