CID 91543430

C18H18F6NO8P2S2+ — CID 91543430

IUPAC—
SMILESC=P(\C)=c1/c(=[P+](C)C)c(=O)n(OS(=O)(=O)C(F)(F)C(F)(OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)c1=O
InChIInChI=1S/C18H18F6NO8P2S2/c1-10-6-8-11(9-7-10)36(28,29)32-16(19,17(20,21)22)18(23,24)37(30,31)33-25-14(26)12(34(2)3)13(15(25)27)35(4)5/h6-9H,2H2,1,3-5H3/q+1
InChIKeyLHTSUALMKQMQDI-UHFFFAOYSA-N
MW616.41 g/mol
LogP2.73
Rot. Bonds7

About CID 91543430

CID 91543430 (PubChem CID 91543430) has the molecular formula C18H18F6NO8P2S2+ and a molecular weight of 616.41 g/mol.

Molecular Properties

Compound NameCID 91543430
PubChem CID91543430
Molecular FormulaC18H18F6NO8P2S2+
Molecular Weight616.41 g/mol
Exact Mass615.98
IUPAC Name—
SMILESC=P(\C)=c1/c(=[P+](C)C)c(=O)n(OS(=O)(=O)C(F)(F)C(F)(OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)c1=O
InChIInChI=1S/C18H18F6NO8P2S2/c1-10-6-8-11(9-7-10)36(28,29)32-16(19,17(20,21)22)18(23,24)37(30,31)33-25-14(26)12(34(2)3)13(15(25)27)35(4)5/h6-9H,2H2,1,3-5H3/q+1
InChIKeyLHTSUALMKQMQDI-UHFFFAOYSA-N
XLogP2.73
TPSA125.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dioxopyrrolidin-1-yl 3-(trifluoromethyl)benzenesulfonate
CID 155926217
1-{[(4-Methylphenyl)sulfonyl]oxy}pyrrolidine-2,5-dione
CID 9795395
(2,5-Dioxopyrrolidin-1-yl) 2-(trifluoromethyl)benzenesulfonate
CID 21930784
(2,5-Dioxopyrrolidin-1-yl) 4-(trifluoromethyl)benzenesulfonate
CID 21954582
(3,3,4,4-Tetrafluoro-2,5-dioxopyrrolidin-1-yl) 4-(trifluoromethyl)benzenesulfonate
CID 139963060
(3,3,4,4-Tetrafluoro-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 139963066
(3,3,4,4-Tetrafluoro-2,5-dioxopyrrolidin-1-yl) 2-(trifluoromethyl)benzenesulfonate
CID 139963070
[2,5-Dioxo-3-(trifluoromethylsulfonyloxy)pyrrolidin-1-yl] 4-methylbenzenesulfonate
CID 153980875
1-[(4-Ethenylbenzene-1-sulfonyl)oxy]pyrrolidine-2,5-dione
CID 15100117
1-Hydroxypyrrolidine-2,5-dione;4-methylbenzenesulfonic acid
CID 21872492
(2,5-Dioxopyrrolidin-1-yl) 4-ethylbenzenesulfonate
CID 22481341
(2,5-Dioxopyrrolidin-1-yl) 4-butylbenzenesulfonate
CID 58836410

Frequently Asked Questions

What is the IUPAC name of CID 91543430?
The IUPAC name of CID 91543430 (CID 91543430) is not available.
What is the SMILES notation for CID 91543430?
The canonical SMILES for CID 91543430 is C=P(\C)=c1/c(=[P+](C)C)c(=O)n(OS(=O)(=O)C(F)(F)C(F)(OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)c1=O.
What is the InChIKey of CID 91543430?
The InChIKey is LHTSUALMKQMQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6NO8P2S2/c1-10-6-8-11(9-7-10)36(28,29)32-16(19,17(20,21)22)18(23,24)37(30,31)33-25-14(26)12(34(2)3)13(15(25)27)35(4)5/h6-9H,2H2,1,3-5H3/q+1.
What are the key properties of CID 91543430?
CID 91543430 has a molecular weight of 616.41 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91543430 is sourced from PubChem (CID 91543430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).