[3,4,5,7-tetrafluoro-6-(7-fluoronaphthalen-1-yl)-1-hydroxynaphthalen-2-yl] methanesulfonate

C21H11F5O4S — CID 155796930

IUPAC[3,4,5,7-tetrafluoro-6-(7-fluoronaphthalen-1-yl)-1-hydroxynaphthalen-2-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(F)c(F)c2c(F)c(-c3cccc4ccc(F)cc34)c(F)cc2c1O
InChIInChI=1S/C21H11F5O4S/c1-31(28,29)30-21-19(26)18(25)16-13(20(21)27)8-14(23)15(17(16)24)11-4-2-3-9-5-6-10(22)7-12(9)11/h2-8,27H,1H3
InChIKeyDTMNFUYMGWKPDI-UHFFFAOYSA-N
MW454.37 g/mol
LogP5.40
Rot. Bonds3

About [3,4,5,7-tetrafluoro-6-(7-fluoronaphthalen-1-yl)-1-hydroxynaphthalen-2-yl] methanesulfonate

[3,4,5,7-tetrafluoro-6-(7-fluoronaphthalen-1-yl)-1-hydroxynaphthalen-2-yl] methanesulfonate (PubChem CID 155796930) has the molecular formula C21H11F5O4S and a molecular weight of 454.37 g/mol. Its IUPAC name is [3,4,5,7-tetrafluoro-6-(7-fluoronaphthalen-1-yl)-1-hydroxynaphthalen-2-yl] methanesulfonate.

Molecular Properties

Compound Name[3,4,5,7-tetrafluoro-6-(7-fluoronaphthalen-1-yl)-1-hydroxynaphthalen-2-yl] methanesulfonate
PubChem CID155796930
Molecular FormulaC21H11F5O4S
Molecular Weight454.37 g/mol
Exact Mass454.03
IUPAC Name[3,4,5,7-tetrafluoro-6-(7-fluoronaphthalen-1-yl)-1-hydroxynaphthalen-2-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(F)c(F)c2c(F)c(-c3cccc4ccc(F)cc34)c(F)cc2c1O
InChIInChI=1S/C21H11F5O4S/c1-31(28,29)30-21-19(26)18(25)16-13(20(21)27)8-14(23)15(17(16)24)11-4-2-3-9-5-6-10(22)7-12(9)11/h2-8,27H,1H3
InChIKeyDTMNFUYMGWKPDI-UHFFFAOYSA-N
XLogP5.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,4,5,7-tetrafluoro-6-(7-fluoronaphthalen-1-yl)-1-hydroxynaphthalen-2-yl] methanesulfonate?
The IUPAC name of [3,4,5,7-tetrafluoro-6-(7-fluoronaphthalen-1-yl)-1-hydroxynaphthalen-2-yl] methanesulfonate (CID 155796930) is [3,4,5,7-tetrafluoro-6-(7-fluoronaphthalen-1-yl)-1-hydroxynaphthalen-2-yl] methanesulfonate.
What is the SMILES notation for [3,4,5,7-tetrafluoro-6-(7-fluoronaphthalen-1-yl)-1-hydroxynaphthalen-2-yl] methanesulfonate?
The canonical SMILES for [3,4,5,7-tetrafluoro-6-(7-fluoronaphthalen-1-yl)-1-hydroxynaphthalen-2-yl] methanesulfonate is CS(=O)(=O)Oc1c(F)c(F)c2c(F)c(-c3cccc4ccc(F)cc34)c(F)cc2c1O.
What is the InChIKey of [3,4,5,7-tetrafluoro-6-(7-fluoronaphthalen-1-yl)-1-hydroxynaphthalen-2-yl] methanesulfonate?
The InChIKey is DTMNFUYMGWKPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F5O4S/c1-31(28,29)30-21-19(26)18(25)16-13(20(21)27)8-14(23)15(17(16)24)11-4-2-3-9-5-6-10(22)7-12(9)11/h2-8,27H,1H3.
What are the key properties of [3,4,5,7-tetrafluoro-6-(7-fluoronaphthalen-1-yl)-1-hydroxynaphthalen-2-yl] methanesulfonate?
[3,4,5,7-tetrafluoro-6-(7-fluoronaphthalen-1-yl)-1-hydroxynaphthalen-2-yl] methanesulfonate has a molecular weight of 454.37 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5,7-tetrafluoro-6-(7-fluoronaphthalen-1-yl)-1-hydroxynaphthalen-2-yl] methanesulfonate is sourced from PubChem (CID 155796930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).