1-phenylethanesulfonic acid

C8H10O3S — CID 10997746

IUPAC1-phenylethanesulfonic acid
SMILESCC(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)
InChIKeyCOFMBBYARPOGBA-UHFFFAOYSA-N
MW186.23 g/mol
LogP1.64
Rot. Bonds2

About 1-phenylethanesulfonic acid

1-phenylethanesulfonic acid (PubChem CID 10997746) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is 1-phenylethanesulfonic acid.

Molecular Properties

Compound Name1-phenylethanesulfonic acid
PubChem CID10997746
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Name1-phenylethanesulfonic acid
SMILESCC(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)
InChIKeyCOFMBBYARPOGBA-UHFFFAOYSA-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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Related Compounds

1-phenylethanesulfonic acid;hydrochloride
CID 174640646
cumene;sulfurochloridic acid
CID 23037521
(1R,2S)-2-amino-1-phenylpropane-1-sulfonic acid
CID 96955814
(1R,2R)-2-amino-1-phenylpropane-1-sulfonic acid
CID 50914072
1,2-diphenylethane-1,2-diol;methanesulfonic acid
CID 57363902
phenyl(phosphanyl)methanesulfonic acid
CID 150026989
sodium;hydride;phenylmethanedisulfonic acid
CID 174651306
(1R)-1-phenyl-N-propan-2-ylethanesulfonamide
CID 172528563
2-phenylpropane-1-sulfonic acid
CID 18989058
CID 175933001
CID 175933001
(4-methylphenyl)-phenylmethanesulfonic acid
CID 22237748
1-phenylethanesulfinate;sulfuric acid
CID 174523812

Frequently Asked Questions

What is the IUPAC name of 1-phenylethanesulfonic acid?
The IUPAC name of 1-phenylethanesulfonic acid (CID 10997746) is 1-phenylethanesulfonic acid.
What is the SMILES notation for 1-phenylethanesulfonic acid?
The canonical SMILES for 1-phenylethanesulfonic acid is CC(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 1-phenylethanesulfonic acid?
The InChIKey is COFMBBYARPOGBA-UHFFFAOYSA-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).
What are the key properties of 1-phenylethanesulfonic acid?
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 1-phenylethanesulfonic acid is sourced from PubChem (CID 10997746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).