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

C13H17F2NO3S — CID 58691960

IUPAC2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CNC1CCc2ccccc2C1
InChIInChI=1S/C13H17F2NO3S/c14-13(15,9-20(17,18)19)8-16-12-6-5-10-3-1-2-4-11(10)7-12/h1-4,12,16H,5-9H2,(H,17,18,19)
InChIKeyGMRMHOWBOWXSOJ-UHFFFAOYSA-N
MW305.35 g/mol
LogP1.66
Rot. Bonds5

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

2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid (PubChem CID 58691960) has the molecular formula C13H17F2NO3S and a molecular weight of 305.35 g/mol. Its IUPAC name is 2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid
PubChem CID58691960
Molecular FormulaC13H17F2NO3S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Name2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CNC1CCc2ccccc2C1
InChIInChI=1S/C13H17F2NO3S/c14-13(15,9-20(17,18)19)8-16-12-6-5-10-3-1-2-4-11(10)7-12/h1-4,12,16H,5-9H2,(H,17,18,19)
InChIKeyGMRMHOWBOWXSOJ-UHFFFAOYSA-N
XLogP1.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
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 2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid?
The IUPAC name of 2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid (CID 58691960) is 2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid.
What is the SMILES notation for 2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid?
The canonical SMILES for 2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid is O=S(=O)(O)CC(F)(F)CNC1CCc2ccccc2C1.
What is the InChIKey of 2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid?
The InChIKey is GMRMHOWBOWXSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3S/c14-13(15,9-20(17,18)19)8-16-12-6-5-10-3-1-2-4-11(10)7-12/h1-4,12,16H,5-9H2,(H,17,18,19).
What are the key properties of 2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid?
2,2-difluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid has a molecular weight of 305.35 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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-sulfonic acid is sourced from PubChem (CID 58691960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).