cerium(3+);phenylmethanesulfonate

C21H21CeO9S3 — CID 141496553

IUPACcerium(3+);phenylmethanesulfonate
SMILESO=S(=O)([O-])Cc1ccccc1.O=S(=O)([O-])Cc1ccccc1.O=S(=O)([O-])Cc1ccccc1.[Ce+3]
InChIInChI=1S/3C7H8O3S.Ce/c3*8-11(9,10)6-7-4-2-1-3-5-7;/h3*1-5H,6H2,(H,8,9,10);/q;;;+3/p-3
InChIKeyWQPQRVSIAGHYEO-UHFFFAOYSA-K
MW653.71 g/mol
LogP2.20
Rot. Bonds6

About cerium(3+);phenylmethanesulfonate

cerium(3+);phenylmethanesulfonate (PubChem CID 141496553) has the molecular formula C21H21CeO9S3 and a molecular weight of 653.71 g/mol. Its IUPAC name is cerium(3+);phenylmethanesulfonate.

Molecular Properties

Compound Namecerium(3+);phenylmethanesulfonate
PubChem CID141496553
Molecular FormulaC21H21CeO9S3
Molecular Weight653.71 g/mol
Exact Mass652.94
IUPAC Namecerium(3+);phenylmethanesulfonate
SMILESO=S(=O)([O-])Cc1ccccc1.O=S(=O)([O-])Cc1ccccc1.O=S(=O)([O-])Cc1ccccc1.[Ce+3]
InChIInChI=1S/3C7H8O3S.Ce/c3*8-11(9,10)6-7-4-2-1-3-5-7;/h3*1-5H,6H2,(H,8,9,10);/q;;;+3/p-3
InChIKeyWQPQRVSIAGHYEO-UHFFFAOYSA-K
XLogP2.20
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.71
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

phenylmethanesulfonate;1H-pyrrol-1-ium
CID 141216947
1-methylpyridin-1-ium;phenylmethanesulfonate
CID 141072222
1-ethylpyrrolidin-1-ium;phenylmethanesulfonate
CID 139909986
sodium (4-benzoylphenyl)methanesulfonate
CID 23668166
potassium pyridin-4-ylmethanesulfonate
CID 23670674
sodium (4-chlorophenyl)methanesulfonate
CID 23691083
phenylmethanesulfonamide;sulfuryl dichloride
CID 174345826
azane;phenylmethanesulfonamide
CID 67842568
[(E)-2-benzylsulfonylethenyl]sulfonylmethylbenzene
CID 6158098
CID 68896583
CID 68896583
benzylsulfonylsulfanylsulfonylmethylbenzene
CID 68588123
alumane;phenylmethanesulfonic acid
CID 174435213

Frequently Asked Questions

What is the IUPAC name of cerium(3+);phenylmethanesulfonate?
The IUPAC name of cerium(3+);phenylmethanesulfonate (CID 141496553) is cerium(3+);phenylmethanesulfonate.
What is the SMILES notation for cerium(3+);phenylmethanesulfonate?
The canonical SMILES for cerium(3+);phenylmethanesulfonate is O=S(=O)([O-])Cc1ccccc1.O=S(=O)([O-])Cc1ccccc1.O=S(=O)([O-])Cc1ccccc1.[Ce+3].
What is the InChIKey of cerium(3+);phenylmethanesulfonate?
The InChIKey is WQPQRVSIAGHYEO-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H8O3S.Ce/c3*8-11(9,10)6-7-4-2-1-3-5-7;/h3*1-5H,6H2,(H,8,9,10);/q;;;+3/p-3.
What are the key properties of cerium(3+);phenylmethanesulfonate?
cerium(3+);phenylmethanesulfonate has a molecular weight of 653.71 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cerium(3+);phenylmethanesulfonate is sourced from PubChem (CID 141496553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).