phenyl propane-2-sulfonate

C9H12O3S — CID 13296788

IUPACphenyl propane-2-sulfonate
SMILESCC(C)S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C9H12O3S/c1-8(2)13(10,11)12-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyYYQBLDIJGUKIKU-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.80
Rot. Bonds3

About phenyl propane-2-sulfonate

phenyl propane-2-sulfonate (PubChem CID 13296788) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is phenyl propane-2-sulfonate.

Molecular Properties

Compound Namephenyl propane-2-sulfonate
PubChem CID13296788
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Namephenyl propane-2-sulfonate
SMILESCC(C)S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C9H12O3S/c1-8(2)13(10,11)12-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyYYQBLDIJGUKIKU-UHFFFAOYSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl propane-2-sulfonate?
The IUPAC name of phenyl propane-2-sulfonate (CID 13296788) is phenyl propane-2-sulfonate.
What is the SMILES notation for phenyl propane-2-sulfonate?
The canonical SMILES for phenyl propane-2-sulfonate is CC(C)S(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl propane-2-sulfonate?
The InChIKey is YYQBLDIJGUKIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-8(2)13(10,11)12-9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of phenyl propane-2-sulfonate?
phenyl propane-2-sulfonate has a molecular weight of 200.26 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl propane-2-sulfonate is sourced from PubChem (CID 13296788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).