1-(5-hydroxynaphthalen-1-yl)oxyethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium

C32H27F2O7S2+ — CID 159902984

IUPAC1-(5-hydroxynaphthalen-1-yl)oxyethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium
SMILESCC(OC(=O)OS(=O)(=O)C(F)F)Oc1cccc2c(O)cccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H12F2O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(22-14(18)23-24(19,20)13(15)16)21-12-7-3-4-9-10(12)5-2-6-11(9)17/h1-15H;2-8,13,17H,1H3/q+1;
InChIKeyNWEWBYRFGQLBSJ-UHFFFAOYSA-N
MW625.69 g/mol
LogP7.76
Rot. Bonds8

About 1-(5-hydroxynaphthalen-1-yl)oxyethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium

1-(5-hydroxynaphthalen-1-yl)oxyethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium (PubChem CID 159902984) has the molecular formula C32H27F2O7S2+ and a molecular weight of 625.69 g/mol. Its IUPAC name is 1-(5-hydroxynaphthalen-1-yl)oxyethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1-(5-hydroxynaphthalen-1-yl)oxyethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium
PubChem CID159902984
Molecular FormulaC32H27F2O7S2+
Molecular Weight625.69 g/mol
Exact Mass625.12
IUPAC Name1-(5-hydroxynaphthalen-1-yl)oxyethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium
SMILESCC(OC(=O)OS(=O)(=O)C(F)F)Oc1cccc2c(O)cccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H12F2O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(22-14(18)23-24(19,20)13(15)16)21-12-7-3-4-9-10(12)5-2-6-11(9)17/h1-15H;2-8,13,17H,1H3/q+1;
InChIKeyNWEWBYRFGQLBSJ-UHFFFAOYSA-N
XLogP7.76
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.69
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxynaphthalen-1-yl)oxyethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
The IUPAC name of 1-(5-hydroxynaphthalen-1-yl)oxyethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium (CID 159902984) is 1-(5-hydroxynaphthalen-1-yl)oxyethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1-(5-hydroxynaphthalen-1-yl)oxyethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1-(5-hydroxynaphthalen-1-yl)oxyethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium is CC(OC(=O)OS(=O)(=O)C(F)F)Oc1cccc2c(O)cccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(5-hydroxynaphthalen-1-yl)oxyethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
The InChIKey is NWEWBYRFGQLBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C14H12F2O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(22-14(18)23-24(19,20)13(15)16)21-12-7-3-4-9-10(12)5-2-6-11(9)17/h1-15H;2-8,13,17H,1H3/q+1;.
What are the key properties of 1-(5-hydroxynaphthalen-1-yl)oxyethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
1-(5-hydroxynaphthalen-1-yl)oxyethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium has a molecular weight of 625.69 g/mol, XLogP of 7.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxynaphthalen-1-yl)oxyethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 159902984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).