(1S)-1-phenylethanesulfonic acid

C8H10O3S — CID 11074111

IUPAC(1S)-1-phenylethanesulfonic acid
SMILESC[C@@H](c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C8H10O3S/c1-7(12(9,10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,9,10,11)/t7-/m0/s1
InChIKeyCOFMBBYARPOGBA-ZETCQYMHSA-N
MW186.23 g/mol
LogP1.64
Rot. Bonds2

About (1S)-1-phenylethanesulfonic acid

(1S)-1-phenylethanesulfonic acid (PubChem CID 11074111) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is (1S)-1-phenylethanesulfonic acid.

Molecular Properties

Compound Name(1S)-1-phenylethanesulfonic acid
PubChem CID11074111
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Name(1S)-1-phenylethanesulfonic acid
SMILESC[C@@H](c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C8H10O3S/c1-7(12(9,10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,9,10,11)/t7-/m0/s1
InChIKeyCOFMBBYARPOGBA-ZETCQYMHSA-N
XLogP1.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 51.64
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-phenylethanesulfonic acid?
The IUPAC name of (1S)-1-phenylethanesulfonic acid (CID 11074111) is (1S)-1-phenylethanesulfonic acid.
What is the SMILES notation for (1S)-1-phenylethanesulfonic acid?
The canonical SMILES for (1S)-1-phenylethanesulfonic acid is C[C@@H](c1ccccc1)S(=O)(=O)O.
What is the InChIKey of (1S)-1-phenylethanesulfonic acid?
The InChIKey is COFMBBYARPOGBA-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H10O3S/c1-7(12(9,10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,9,10,11)/t7-/m0/s1.
What are the key properties of (1S)-1-phenylethanesulfonic acid?
(1S)-1-phenylethanesulfonic acid has a molecular weight of 186.23 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-phenylethanesulfonic acid is sourced from PubChem (CID 11074111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).