(4,4-difluoro-1-oxo-3H-isoquinolin-2-id-3-yl) 4-methylbenzenesulfonate;rhodium

C16H12F2NO4RhS- — CID 162401865

IUPAC(4,4-difluoro-1-oxo-3H-isoquinolin-2-id-3-yl) 4-methylbenzenesulfonate;rhodium
SMILESCc1ccc(S(=O)(=O)OC2[N-]C(=O)c3ccccc3C2(F)F)cc1.[Rh]
InChIInChI=1S/C16H13F2NO4S.Rh/c1-10-6-8-11(9-7-10)24(21,22)23-15-16(17,18)13-5-3-2-4-12(13)14(20)19-15;/h2-9,15H,1H3,(H,19,20);/p-1
InChIKeyIMFFBWDCMDGJHB-UHFFFAOYSA-M
MW455.24 g/mol
LogP3.34
Rot. Bonds3

About (4,4-difluoro-1-oxo-3H-isoquinolin-2-id-3-yl) 4-methylbenzenesulfonate;rhodium

(4,4-difluoro-1-oxo-3H-isoquinolin-2-id-3-yl) 4-methylbenzenesulfonate;rhodium (PubChem CID 162401865) has the molecular formula C16H12F2NO4RhS- and a molecular weight of 455.24 g/mol. Its IUPAC name is (4,4-difluoro-1-oxo-3H-isoquinolin-2-id-3-yl) 4-methylbenzenesulfonate;rhodium.

Molecular Properties

Compound Name(4,4-difluoro-1-oxo-3H-isoquinolin-2-id-3-yl) 4-methylbenzenesulfonate;rhodium
PubChem CID162401865
Molecular FormulaC16H12F2NO4RhS-
Molecular Weight455.24 g/mol
Exact Mass454.95
IUPAC Name(4,4-difluoro-1-oxo-3H-isoquinolin-2-id-3-yl) 4-methylbenzenesulfonate;rhodium
SMILESCc1ccc(S(=O)(=O)OC2[N-]C(=O)c3ccccc3C2(F)F)cc1.[Rh]
InChIInChI=1S/C16H13F2NO4S.Rh/c1-10-6-8-11(9-7-10)24(21,22)23-15-16(17,18)13-5-3-2-4-12(13)14(20)19-15;/h2-9,15H,1H3,(H,19,20);/p-1
InChIKeyIMFFBWDCMDGJHB-UHFFFAOYSA-M
XLogP3.34
TPSA74.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.24
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[1,1-Difluoro-2-(4-methylphenyl)sulfonyloxyethyl]benzoyl]iminorhodium
CID 162401867
2-(4-Methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
5-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxy-1H-benzo[de]isoquinolin-1-olate
CID 145155608
[4-(difluoromethylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 26911630
3,4-dihydro-1H-isoquinolin-2-yl-[4-(trifluoromethylsulfonyl)phenyl]methanone
CID 35551382
2,2,2-trifluoroethyl 1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonate
CID 60319835
N-[(1R)-1-(3,4-difluorophenyl)-2-methoxyethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 99819725
N-[(1S)-1-(3,4-difluorophenyl)-2-methoxyethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 99819726
8-fluoro-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-3H-isoquinolin-1-one
CID 122214633
N-[1-(3,4-difluorophenyl)-2-methoxyethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 126771028
(4,4-Difluoro-1-oxo-2,3-dihydroisoquinolin-3-yl) 4-methylbenzenesulfonate
CID 162401866
[2-[1,1-Difluoro-2-(4-methylphenyl)sulfonyloxyethyl]benzoyl]iminorhodium
CID 162401868

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-1-oxo-3H-isoquinolin-2-id-3-yl) 4-methylbenzenesulfonate;rhodium?
The IUPAC name of (4,4-difluoro-1-oxo-3H-isoquinolin-2-id-3-yl) 4-methylbenzenesulfonate;rhodium (CID 162401865) is (4,4-difluoro-1-oxo-3H-isoquinolin-2-id-3-yl) 4-methylbenzenesulfonate;rhodium.
What is the SMILES notation for (4,4-difluoro-1-oxo-3H-isoquinolin-2-id-3-yl) 4-methylbenzenesulfonate;rhodium?
The canonical SMILES for (4,4-difluoro-1-oxo-3H-isoquinolin-2-id-3-yl) 4-methylbenzenesulfonate;rhodium is Cc1ccc(S(=O)(=O)OC2[N-]C(=O)c3ccccc3C2(F)F)cc1.[Rh].
What is the InChIKey of (4,4-difluoro-1-oxo-3H-isoquinolin-2-id-3-yl) 4-methylbenzenesulfonate;rhodium?
The InChIKey is IMFFBWDCMDGJHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13F2NO4S.Rh/c1-10-6-8-11(9-7-10)24(21,22)23-15-16(17,18)13-5-3-2-4-12(13)14(20)19-15;/h2-9,15H,1H3,(H,19,20);/p-1.
What are the key properties of (4,4-difluoro-1-oxo-3H-isoquinolin-2-id-3-yl) 4-methylbenzenesulfonate;rhodium?
(4,4-difluoro-1-oxo-3H-isoquinolin-2-id-3-yl) 4-methylbenzenesulfonate;rhodium has a molecular weight of 455.24 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-1-oxo-3H-isoquinolin-2-id-3-yl) 4-methylbenzenesulfonate;rhodium is sourced from PubChem (CID 162401865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).