1,1-difluoro-2-naphthalen-1-ylethanesulfonate;triethylazanium

C18H25F2NO3S — CID 87182875

IUPAC1,1-difluoro-2-naphthalen-1-ylethanesulfonate;triethylazanium
SMILESCC[NH+](CC)CC.O=S(=O)([O-])C(F)(F)Cc1cccc2ccccc12
InChIInChI=1S/C12H10F2O3S.C6H15N/c13-12(14,18(15,16)17)8-10-6-3-5-9-4-1-2-7-11(9)10;1-4-7(5-2)6-3/h1-7H,8H2,(H,15,16,17);4-6H2,1-3H3
InChIKeyRXLXJDHZVMKBFT-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.45
Rot. Bonds6

About 1,1-difluoro-2-naphthalen-1-ylethanesulfonate;triethylazanium

1,1-difluoro-2-naphthalen-1-ylethanesulfonate;triethylazanium (PubChem CID 87182875) has the molecular formula C18H25F2NO3S and a molecular weight of 373.47 g/mol. Its IUPAC name is 1,1-difluoro-2-naphthalen-1-ylethanesulfonate;triethylazanium.

Molecular Properties

Compound Name1,1-difluoro-2-naphthalen-1-ylethanesulfonate;triethylazanium
PubChem CID87182875
Molecular FormulaC18H25F2NO3S
Molecular Weight373.47 g/mol
Exact Mass373.15
IUPAC Name1,1-difluoro-2-naphthalen-1-ylethanesulfonate;triethylazanium
SMILESCC[NH+](CC)CC.O=S(=O)([O-])C(F)(F)Cc1cccc2ccccc12
InChIInChI=1S/C12H10F2O3S.C6H15N/c13-12(14,18(15,16)17)8-10-6-3-5-9-4-1-2-7-11(9)10;1-4-7(5-2)6-3/h1-7H,8H2,(H,15,16,17);4-6H2,1-3H3
InChIKeyRXLXJDHZVMKBFT-UHFFFAOYSA-N
XLogP2.45
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-naphthalen-1-ylethanesulfonate;triethylazanium?
The IUPAC name of 1,1-difluoro-2-naphthalen-1-ylethanesulfonate;triethylazanium (CID 87182875) is 1,1-difluoro-2-naphthalen-1-ylethanesulfonate;triethylazanium.
What is the SMILES notation for 1,1-difluoro-2-naphthalen-1-ylethanesulfonate;triethylazanium?
The canonical SMILES for 1,1-difluoro-2-naphthalen-1-ylethanesulfonate;triethylazanium is CC[NH+](CC)CC.O=S(=O)([O-])C(F)(F)Cc1cccc2ccccc12.
What is the InChIKey of 1,1-difluoro-2-naphthalen-1-ylethanesulfonate;triethylazanium?
The InChIKey is RXLXJDHZVMKBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2O3S.C6H15N/c13-12(14,18(15,16)17)8-10-6-3-5-9-4-1-2-7-11(9)10;1-4-7(5-2)6-3/h1-7H,8H2,(H,15,16,17);4-6H2,1-3H3.
What are the key properties of 1,1-difluoro-2-naphthalen-1-ylethanesulfonate;triethylazanium?
1,1-difluoro-2-naphthalen-1-ylethanesulfonate;triethylazanium has a molecular weight of 373.47 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-naphthalen-1-ylethanesulfonate;triethylazanium is sourced from PubChem (CID 87182875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).