[1,8-bis(4-fluorobenzoyl)-7-methylsulfonyloxynaphthalen-2-yl] methanesulfonate

C26H18F2O8S2 — CID 139085416

IUPAC[1,8-bis(4-fluorobenzoyl)-7-methylsulfonyloxynaphthalen-2-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2ccc(OS(C)(=O)=O)c(C(=O)c3ccc(F)cc3)c2c1C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H18F2O8S2/c1-37(31,32)35-20-13-7-15-8-14-21(36-38(2,33)34)24(26(30)17-5-11-19(28)12-6-17)22(15)23(20)25(29)16-3-9-18(27)10-4-16/h3-14H,1-2H3
InChIKeyQTEODFLMYGMPSY-UHFFFAOYSA-N
MW560.55 g/mol
LogP4.26
Rot. Bonds8

About [1,8-bis(4-fluorobenzoyl)-7-methylsulfonyloxynaphthalen-2-yl] methanesulfonate

[1,8-bis(4-fluorobenzoyl)-7-methylsulfonyloxynaphthalen-2-yl] methanesulfonate (PubChem CID 139085416) has the molecular formula C26H18F2O8S2 and a molecular weight of 560.55 g/mol. Its IUPAC name is [1,8-bis(4-fluorobenzoyl)-7-methylsulfonyloxynaphthalen-2-yl] methanesulfonate.

Molecular Properties

Compound Name[1,8-bis(4-fluorobenzoyl)-7-methylsulfonyloxynaphthalen-2-yl] methanesulfonate
PubChem CID139085416
Molecular FormulaC26H18F2O8S2
Molecular Weight560.55 g/mol
Exact Mass560.04
IUPAC Name[1,8-bis(4-fluorobenzoyl)-7-methylsulfonyloxynaphthalen-2-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2ccc(OS(C)(=O)=O)c(C(=O)c3ccc(F)cc3)c2c1C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H18F2O8S2/c1-37(31,32)35-20-13-7-15-8-14-21(36-38(2,33)34)24(26(30)17-5-11-19(28)12-6-17)22(15)23(20)25(29)16-3-9-18(27)10-4-16/h3-14H,1-2H3
InChIKeyQTEODFLMYGMPSY-UHFFFAOYSA-N
XLogP4.26
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.55
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-1-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methyl-2-phenylphenyl]prop-2-en-1-one
CID 49799057
[9,10-Dioxo-4-[3-(trifluoromethyl)phenyl]-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
CID 53391505
3-Methyl-7,12-dioxo-7,12-dihydrotetraphen-8-yl trifluoromethanesulfonate
CID 44239020
1,8-Bis(4-fluorobenzoyl)-2,7-diethoxynaphthalene
CID 102103468
(2,7-Dimethoxynaphthalene-1,8-diyl)bis(4-fluorobenzoyl)dimethanone
CID 102327200
[4-(4-Fluorophenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
CID 102517973
(5,11,17-Tritert-butyl-14,22-dioxo-8-hexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(21),2,4,6,8,10,12,15,17,19-decaenyl) trifluoromethanesulfonate
CID 134958834
[1-[2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 135076021
CID 139199435
CID 139199435
[3-(4-Fluorobenzoyl)-4-[2-(4-fluorobenzoyl)-4-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 10415937
Bis(trifluoromethanesulfonic acid)4-(4-tert-butylphenyl)-9,10-dioxo-9,10-dihydroanthracene-1,2-diyl ester
CID 53391502
[4-(4-Methylphenyl)-9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
CID 53391503

Frequently Asked Questions

What is the IUPAC name of [1,8-bis(4-fluorobenzoyl)-7-methylsulfonyloxynaphthalen-2-yl] methanesulfonate?
The IUPAC name of [1,8-bis(4-fluorobenzoyl)-7-methylsulfonyloxynaphthalen-2-yl] methanesulfonate (CID 139085416) is [1,8-bis(4-fluorobenzoyl)-7-methylsulfonyloxynaphthalen-2-yl] methanesulfonate.
What is the SMILES notation for [1,8-bis(4-fluorobenzoyl)-7-methylsulfonyloxynaphthalen-2-yl] methanesulfonate?
The canonical SMILES for [1,8-bis(4-fluorobenzoyl)-7-methylsulfonyloxynaphthalen-2-yl] methanesulfonate is CS(=O)(=O)Oc1ccc2ccc(OS(C)(=O)=O)c(C(=O)c3ccc(F)cc3)c2c1C(=O)c1ccc(F)cc1.
What is the InChIKey of [1,8-bis(4-fluorobenzoyl)-7-methylsulfonyloxynaphthalen-2-yl] methanesulfonate?
The InChIKey is QTEODFLMYGMPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2O8S2/c1-37(31,32)35-20-13-7-15-8-14-21(36-38(2,33)34)24(26(30)17-5-11-19(28)12-6-17)22(15)23(20)25(29)16-3-9-18(27)10-4-16/h3-14H,1-2H3.
What are the key properties of [1,8-bis(4-fluorobenzoyl)-7-methylsulfonyloxynaphthalen-2-yl] methanesulfonate?
[1,8-bis(4-fluorobenzoyl)-7-methylsulfonyloxynaphthalen-2-yl] methanesulfonate has a molecular weight of 560.55 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,8-bis(4-fluorobenzoyl)-7-methylsulfonyloxynaphthalen-2-yl] methanesulfonate is sourced from PubChem (CID 139085416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).