1,1-difluoro-2-naphthalen-1-ylethanesulfonate

C12H9F2O3S- — CID 59660409

IUPAC1,1-difluoro-2-naphthalen-1-ylethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)Cc1cccc2ccccc12
InChIInChI=1S/C12H10F2O3S/c13-12(14,18(15,16)17)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,15,16,17)/p-1
InChIKeyKSWPZWXGLFWPQD-UHFFFAOYSA-M
MW271.26 g/mol
LogP2.52
Rot. Bonds3

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

1,1-difluoro-2-naphthalen-1-ylethanesulfonate (PubChem CID 59660409) has the molecular formula C12H9F2O3S- and a molecular weight of 271.26 g/mol. Its IUPAC name is 1,1-difluoro-2-naphthalen-1-ylethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-naphthalen-1-ylethanesulfonate
PubChem CID59660409
Molecular FormulaC12H9F2O3S-
Molecular Weight271.26 g/mol
Exact Mass271.02
IUPAC Name1,1-difluoro-2-naphthalen-1-ylethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)Cc1cccc2ccccc12
InChIInChI=1S/C12H10F2O3S/c13-12(14,18(15,16)17)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,15,16,17)/p-1
InChIKeyKSWPZWXGLFWPQD-UHFFFAOYSA-M
XLogP2.52
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
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?
The IUPAC name of 1,1-difluoro-2-naphthalen-1-ylethanesulfonate (CID 59660409) is 1,1-difluoro-2-naphthalen-1-ylethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-naphthalen-1-ylethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-naphthalen-1-ylethanesulfonate is O=S(=O)([O-])C(F)(F)Cc1cccc2ccccc12.
What is the InChIKey of 1,1-difluoro-2-naphthalen-1-ylethanesulfonate?
The InChIKey is KSWPZWXGLFWPQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10F2O3S/c13-12(14,18(15,16)17)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,15,16,17)/p-1.
What are the key properties of 1,1-difluoro-2-naphthalen-1-ylethanesulfonate?
1,1-difluoro-2-naphthalen-1-ylethanesulfonate has a molecular weight of 271.26 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-naphthalen-1-ylethanesulfonate is sourced from PubChem (CID 59660409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).