phenyl 2-deuterioethanesulfonate

C8H10O3S — CID 174539680

IUPACphenyl 2-deuterioethanesulfonate
SMILES[2H]CCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C8H10O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3/i1D
InChIKeyLJYVSUWJFYSYHT-MICDWDOJSA-N
MW187.24 g/mol
LogP1.42
Rot. Bonds4

About phenyl 2-deuterioethanesulfonate

phenyl 2-deuterioethanesulfonate (PubChem CID 174539680) has the molecular formula C8H10O3S and a molecular weight of 187.24 g/mol. Its IUPAC name is phenyl 2-deuterioethanesulfonate.

Molecular Properties

Compound Namephenyl 2-deuterioethanesulfonate
PubChem CID174539680
Molecular FormulaC8H10O3S
Molecular Weight187.24 g/mol
Exact Mass187.04
IUPAC Namephenyl 2-deuterioethanesulfonate
SMILES[2H]CCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C8H10O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3/i1D
InChIKeyLJYVSUWJFYSYHT-MICDWDOJSA-N
XLogP1.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.42
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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Related Compounds

diphenyl ethane-1,2-disulfonate
CID 4219954
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
sodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate
CID 174053492
phenyl dimethoxyphosphorylmethanesulfonate
CID 90222455
phenyl dodecane-1-sulfonate;titanium
CID 174899934
ethyl-oxo-phenoxy-sulfanylidene-λ6-sulfane
CID 139915928
sodium;hydride;phenyl 2-aminoethanesulfonate
CID 174682158
phenyl 2-diethoxyphosphanylethanesulfonate
CID 90443588
phenyl 3-oxohexane-1-sulfonate
CID 102166879
phenyl dipropoxyphosphorylmethanesulfonate
CID 21323898
(4-phenoxyphenyl) 2-phenylethanesulfonate
CID 4012285
sodium;(4-aminophenyl) ethanesulfonate;hydride
CID 175557796

Frequently Asked Questions

What is the IUPAC name of phenyl 2-deuterioethanesulfonate?
The IUPAC name of phenyl 2-deuterioethanesulfonate (CID 174539680) is phenyl 2-deuterioethanesulfonate.
What is the SMILES notation for phenyl 2-deuterioethanesulfonate?
The canonical SMILES for phenyl 2-deuterioethanesulfonate is [2H]CCS(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-deuterioethanesulfonate?
The InChIKey is LJYVSUWJFYSYHT-MICDWDOJSA-N. The full InChI is InChI=1S/C8H10O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3/i1D.
What are the key properties of phenyl 2-deuterioethanesulfonate?
phenyl 2-deuterioethanesulfonate has a molecular weight of 187.24 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-deuterioethanesulfonate is sourced from PubChem (CID 174539680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).