(1S)-1-(4-fluorophenyl)ethanesulfonic acid

C8H9FO3S — CID 134962390

IUPAC(1S)-1-(4-fluorophenyl)ethanesulfonic acid
SMILESC[C@@H](c1ccc(F)cc1)S(=O)(=O)O
InChIInChI=1S/C8H9FO3S/c1-6(13(10,11)12)7-2-4-8(9)5-3-7/h2-6H,1H3,(H,10,11,12)/t6-/m0/s1
InChIKeyCDTLWNBHPFHNPZ-LURJTMIESA-N
MW204.22 g/mol
LogP1.77
Rot. Bonds2

About (1S)-1-(4-fluorophenyl)ethanesulfonic acid

(1S)-1-(4-fluorophenyl)ethanesulfonic acid (PubChem CID 134962390) has the molecular formula C8H9FO3S and a molecular weight of 204.22 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)ethanesulfonic acid.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)ethanesulfonic acid
PubChem CID134962390
Molecular FormulaC8H9FO3S
Molecular Weight204.22 g/mol
Exact Mass204.03
IUPAC Name(1S)-1-(4-fluorophenyl)ethanesulfonic acid
SMILESC[C@@H](c1ccc(F)cc1)S(=O)(=O)O
InChIInChI=1S/C8H9FO3S/c1-6(13(10,11)12)7-2-4-8(9)5-3-7/h2-6H,1H3,(H,10,11,12)/t6-/m0/s1
InChIKeyCDTLWNBHPFHNPZ-LURJTMIESA-N
XLogP1.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.77
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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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)ethanesulfonic acid?
The IUPAC name of (1S)-1-(4-fluorophenyl)ethanesulfonic acid (CID 134962390) is (1S)-1-(4-fluorophenyl)ethanesulfonic acid.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)ethanesulfonic acid?
The canonical SMILES for (1S)-1-(4-fluorophenyl)ethanesulfonic acid is C[C@@H](c1ccc(F)cc1)S(=O)(=O)O.
What is the InChIKey of (1S)-1-(4-fluorophenyl)ethanesulfonic acid?
The InChIKey is CDTLWNBHPFHNPZ-LURJTMIESA-N. The full InChI is InChI=1S/C8H9FO3S/c1-6(13(10,11)12)7-2-4-8(9)5-3-7/h2-6H,1H3,(H,10,11,12)/t6-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)ethanesulfonic acid?
(1S)-1-(4-fluorophenyl)ethanesulfonic acid has a molecular weight of 204.22 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)ethanesulfonic acid is sourced from PubChem (CID 134962390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).