2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid

C13H17F2NO2S — CID 58691907

IUPAC2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid
SMILESO=S(O)CC(F)(F)CNC1CCc2ccccc2C1
InChIInChI=1S/C13H17F2NO2S/c14-13(15,9-19(17)18)8-16-12-6-5-10-3-1-2-4-11(10)7-12/h1-4,12,16H,5-9H2,(H,17,18)
InChIKeyDPQQQXVJKNAGIG-UHFFFAOYSA-N
MW289.35 g/mol
LogP1.99
Rot. Bonds5

About 2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid

2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid (PubChem CID 58691907) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is 2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid
PubChem CID58691907
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC Name2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid
SMILESO=S(O)CC(F)(F)CNC1CCc2ccccc2C1
InChIInChI=1S/C13H17F2NO2S/c14-13(15,9-19(17)18)8-16-12-6-5-10-3-1-2-4-11(10)7-12/h1-4,12,16H,5-9H2,(H,17,18)
InChIKeyDPQQQXVJKNAGIG-UHFFFAOYSA-N
XLogP1.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid?
The IUPAC name of 2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid (CID 58691907) is 2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid.
What is the SMILES notation for 2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid?
The canonical SMILES for 2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid is O=S(O)CC(F)(F)CNC1CCc2ccccc2C1.
What is the InChIKey of 2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid?
The InChIKey is DPQQQXVJKNAGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S/c14-13(15,9-19(17)18)8-16-12-6-5-10-3-1-2-4-11(10)7-12/h1-4,12,16H,5-9H2,(H,17,18).
What are the key properties of 2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid?
2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid has a molecular weight of 289.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfinic acid is sourced from PubChem (CID 58691907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).