1-[2-[bis(trifluoromethylsulfonyl)methyl]naphthalen-1-yl]naphthalen-2-ol

C23H14F6O5S2 — CID 11845511

IUPAC1-[2-[bis(trifluoromethylsulfonyl)methyl]naphthalen-1-yl]naphthalen-2-ol
SMILESO=S(=O)(C(c1ccc2ccccc2c1-c1c(O)ccc2ccccc12)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H14F6O5S2/c24-22(25,26)35(31,32)21(36(33,34)23(27,28)29)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)30/h1-12,21,30H
InChIKeyKXAAHEDOJXQMCX-UHFFFAOYSA-N
MW548.48 g/mol
LogP6.23
Rot. Bonds4

About 1-[2-[bis(trifluoromethylsulfonyl)methyl]naphthalen-1-yl]naphthalen-2-ol

1-[2-[bis(trifluoromethylsulfonyl)methyl]naphthalen-1-yl]naphthalen-2-ol (PubChem CID 11845511) has the molecular formula C23H14F6O5S2 and a molecular weight of 548.48 g/mol. Its IUPAC name is 1-[2-[bis(trifluoromethylsulfonyl)methyl]naphthalen-1-yl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[2-[bis(trifluoromethylsulfonyl)methyl]naphthalen-1-yl]naphthalen-2-ol
PubChem CID11845511
Molecular FormulaC23H14F6O5S2
Molecular Weight548.48 g/mol
Exact Mass548.02
IUPAC Name1-[2-[bis(trifluoromethylsulfonyl)methyl]naphthalen-1-yl]naphthalen-2-ol
SMILESO=S(=O)(C(c1ccc2ccccc2c1-c1c(O)ccc2ccccc12)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H14F6O5S2/c24-22(25,26)35(31,32)21(36(33,34)23(27,28)29)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)30/h1-12,21,30H
InChIKeyKXAAHEDOJXQMCX-UHFFFAOYSA-N
XLogP6.23
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.48
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(trifluoromethylsulfonyl)methyl]naphthalen-1-yl]naphthalen-2-ol?
The IUPAC name of 1-[2-[bis(trifluoromethylsulfonyl)methyl]naphthalen-1-yl]naphthalen-2-ol (CID 11845511) is 1-[2-[bis(trifluoromethylsulfonyl)methyl]naphthalen-1-yl]naphthalen-2-ol.
What is the SMILES notation for 1-[2-[bis(trifluoromethylsulfonyl)methyl]naphthalen-1-yl]naphthalen-2-ol?
The canonical SMILES for 1-[2-[bis(trifluoromethylsulfonyl)methyl]naphthalen-1-yl]naphthalen-2-ol is O=S(=O)(C(c1ccc2ccccc2c1-c1c(O)ccc2ccccc12)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[2-[bis(trifluoromethylsulfonyl)methyl]naphthalen-1-yl]naphthalen-2-ol?
The InChIKey is KXAAHEDOJXQMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6O5S2/c24-22(25,26)35(31,32)21(36(33,34)23(27,28)29)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)30/h1-12,21,30H.
What are the key properties of 1-[2-[bis(trifluoromethylsulfonyl)methyl]naphthalen-1-yl]naphthalen-2-ol?
1-[2-[bis(trifluoromethylsulfonyl)methyl]naphthalen-1-yl]naphthalen-2-ol has a molecular weight of 548.48 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(trifluoromethylsulfonyl)methyl]naphthalen-1-yl]naphthalen-2-ol is sourced from PubChem (CID 11845511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).