3-fluoro-2-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonic acid

C10H13FO4S — CID 90354682

IUPAC3-fluoro-2-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C[C@H](C)O)c1F
InChIInChI=1S/C10H13FO4S/c1-6-3-4-9(16(13,14)15)8(10(6)11)5-7(2)12/h3-4,7,12H,5H2,1-2H3,(H,13,14,15)/t7-/m0/s1
InChIKeyCTXXQKPUBAMVQE-ZETCQYMHSA-N
MW248.27 g/mol
LogP1.30
Rot. Bonds3

About 3-fluoro-2-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonic acid

3-fluoro-2-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonic acid (PubChem CID 90354682) has the molecular formula C10H13FO4S and a molecular weight of 248.27 g/mol. Its IUPAC name is 3-fluoro-2-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-fluoro-2-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonic acid
PubChem CID90354682
Molecular FormulaC10H13FO4S
Molecular Weight248.27 g/mol
Exact Mass248.05
IUPAC Name3-fluoro-2-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C[C@H](C)O)c1F
InChIInChI=1S/C10H13FO4S/c1-6-3-4-9(16(13,14)15)8(10(6)11)5-7(2)12/h3-4,7,12H,5H2,1-2H3,(H,13,14,15)/t7-/m0/s1
InChIKeyCTXXQKPUBAMVQE-ZETCQYMHSA-N
XLogP1.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 51.30
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

[(2R,3R)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 87811172
[(3R,4R)-4-fluoro-3-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate
CID 101519016
[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl] 4-methylbenzenesulfonate
CID 134930965
[(2S,3S)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 135076035
[(2S,3R)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 11359232
4-(2-Fluorophenyl)-3-hydroxy-2-methylbutyl tosylate
CID 12070574
2-[(2S)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-methylbenzenesulfonic acid
CID 18393321
2-(9-Hydroxynonyl)benzene-1-sulfonic acid
CID 53436684
2-[2-[2,2-Difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid
CID 54014899
(3-Fluoro-2-hydroxy-3-phenylpropyl) 4-methylbenzenesulfonate
CID 72815944
4-Methyl-2-[[2-(trifluoromethyl)oxiran-2-yl]methyl]benzenesulfonic acid
CID 87113934
2-[1-(2-Fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid
CID 87131268

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 3-fluoro-2-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonic acid (CID 90354682) is 3-fluoro-2-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-fluoro-2-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-fluoro-2-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(C[C@H](C)O)c1F.
What is the InChIKey of 3-fluoro-2-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonic acid?
The InChIKey is CTXXQKPUBAMVQE-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13FO4S/c1-6-3-4-9(16(13,14)15)8(10(6)11)5-7(2)12/h3-4,7,12H,5H2,1-2H3,(H,13,14,15)/t7-/m0/s1.
What are the key properties of 3-fluoro-2-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonic acid?
3-fluoro-2-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonic acid has a molecular weight of 248.27 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 90354682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).