9,9-difluorononane-1-sulfonic acid;prop-2-en-1-amine

C12H25F2NO3S — CID 175169891

IUPAC9,9-difluorononane-1-sulfonic acid;prop-2-en-1-amine
SMILESC=CCN.O=S(=O)(O)CCCCCCCCC(F)F
InChIInChI=1S/C9H18F2O3S.C3H7N/c10-9(11)7-5-3-1-2-4-6-8-15(12,13)14;1-2-3-4/h9H,1-8H2,(H,12,13,14);2H,1,3-4H2
InChIKeyGKQAPAKOJJPGEC-UHFFFAOYSA-N
MW301.40 g/mol
LogP3.00
Rot. Bonds10

About 9,9-difluorononane-1-sulfonic acid;prop-2-en-1-amine

9,9-difluorononane-1-sulfonic acid;prop-2-en-1-amine (PubChem CID 175169891) has the molecular formula C12H25F2NO3S and a molecular weight of 301.40 g/mol. Its IUPAC name is 9,9-difluorononane-1-sulfonic acid;prop-2-en-1-amine.

Molecular Properties

Compound Name9,9-difluorononane-1-sulfonic acid;prop-2-en-1-amine
PubChem CID175169891
Molecular FormulaC12H25F2NO3S
Molecular Weight301.40 g/mol
Exact Mass301.15
IUPAC Name9,9-difluorononane-1-sulfonic acid;prop-2-en-1-amine
SMILESC=CCN.O=S(=O)(O)CCCCCCCCC(F)F
InChIInChI=1S/C9H18F2O3S.C3H7N/c10-9(11)7-5-3-1-2-4-6-8-15(12,13)14;1-2-3-4/h9H,1-8H2,(H,12,13,14);2H,1,3-4H2
InChIKeyGKQAPAKOJJPGEC-UHFFFAOYSA-N
XLogP3.00
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

12,12-difluorododecane-1-sulfonic acid
CID 134206753
prop-2-en-1-amine;2,3,11-trifluoroundecane-1-sulfonic acid
CID 175164569
icosane-9-sulfonic acid;prop-2-en-1-amine
CID 175529168
ethanesulfonic acid;prop-2-en-1-amine
CID 87401120
octane-1,8-disulfonic acid
CID 18172926
pentadecyl 1-fluorodecane-1-sulfonate;prop-2-en-1-amine
CID 175166828
12-fluorododecane-1-sulfonic acid
CID 122480998
6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid
CID 175529439
16-methylheptadecane-1-sulfonic acid
CID 19380804
2,3,4,5,6,9-hexafluorononane-1-sulfonic acid;prop-2-en-1-amine
CID 175528961
pentane-1,5-disulfonic acid;hydrate
CID 133062445
butane-1,4-disulfonic acid;ethene
CID 173210763

Frequently Asked Questions

What is the IUPAC name of 9,9-difluorononane-1-sulfonic acid;prop-2-en-1-amine?
The IUPAC name of 9,9-difluorononane-1-sulfonic acid;prop-2-en-1-amine (CID 175169891) is 9,9-difluorononane-1-sulfonic acid;prop-2-en-1-amine.
What is the SMILES notation for 9,9-difluorononane-1-sulfonic acid;prop-2-en-1-amine?
The canonical SMILES for 9,9-difluorononane-1-sulfonic acid;prop-2-en-1-amine is C=CCN.O=S(=O)(O)CCCCCCCCC(F)F.
What is the InChIKey of 9,9-difluorononane-1-sulfonic acid;prop-2-en-1-amine?
The InChIKey is GKQAPAKOJJPGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2O3S.C3H7N/c10-9(11)7-5-3-1-2-4-6-8-15(12,13)14;1-2-3-4/h9H,1-8H2,(H,12,13,14);2H,1,3-4H2.
What are the key properties of 9,9-difluorononane-1-sulfonic acid;prop-2-en-1-amine?
9,9-difluorononane-1-sulfonic acid;prop-2-en-1-amine has a molecular weight of 301.40 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-difluorononane-1-sulfonic acid;prop-2-en-1-amine is sourced from PubChem (CID 175169891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).