4,4-difluorobutane-1-sulfonic acid;pyridine

C9H13F2NO3S — CID 171929147

IUPAC4,4-difluorobutane-1-sulfonic acid;pyridine
SMILESO=S(=O)(O)CCCC(F)F.c1ccncc1
InChIInChI=1S/C5H5N.C4H8F2O3S/c1-2-4-6-5-3-1;5-4(6)2-1-3-10(7,8)9/h1-5H;4H,1-3H2,(H,7,8,9)
InChIKeyRFBIZINXKNXJID-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.00
Rot. Bonds4

About 4,4-difluorobutane-1-sulfonic acid;pyridine

4,4-difluorobutane-1-sulfonic acid;pyridine (PubChem CID 171929147) has the molecular formula C9H13F2NO3S and a molecular weight of 253.27 g/mol. Its IUPAC name is 4,4-difluorobutane-1-sulfonic acid;pyridine.

Molecular Properties

Compound Name4,4-difluorobutane-1-sulfonic acid;pyridine
PubChem CID171929147
Molecular FormulaC9H13F2NO3S
Molecular Weight253.27 g/mol
Exact Mass253.06
IUPAC Name4,4-difluorobutane-1-sulfonic acid;pyridine
SMILESO=S(=O)(O)CCCC(F)F.c1ccncc1
InChIInChI=1S/C5H5N.C4H8F2O3S/c1-2-4-6-5-3-1;5-4(6)2-1-3-10(7,8)9/h1-5H;4H,1-3H2,(H,7,8,9)
InChIKeyRFBIZINXKNXJID-UHFFFAOYSA-N
XLogP2.00
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.00
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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Related Compounds

12,12-difluorododecane-1-sulfonic acid
CID 134206753
pyridine;9,9,9-trifluorononane-1-sulfonic acid
CID 171929138
pent-4-ene-1-sulfonic acid;pyridine
CID 174535826
bis(pyridine);sulfuric acid
CID 57357654
pyridine;sulfuric acid;dihydrobromide
CID 66601597
CID 174625077
CID 174625077
pyridine;1,11,11,11-tetrafluoroundecane-1-sulfonic acid
CID 171923015
pyridine;1,1,2,2-tetrafluoroethanesulfonic acid
CID 161024993
9,9-difluorononane-1-sulfonic acid;prop-2-en-1-amine
CID 175169891
1,1,2,11,11,11-hexafluoroundecane-1-sulfonic acid;pyridine
CID 171929709
1,1-bis(trifluoromethylsulfonyl)heptane;pyridine
CID 155012693
1,1,5,5,5-pentafluoropentane-1-sulfonic acid;pyridine
CID 171924657

Frequently Asked Questions

What is the IUPAC name of 4,4-difluorobutane-1-sulfonic acid;pyridine?
The IUPAC name of 4,4-difluorobutane-1-sulfonic acid;pyridine (CID 171929147) is 4,4-difluorobutane-1-sulfonic acid;pyridine.
What is the SMILES notation for 4,4-difluorobutane-1-sulfonic acid;pyridine?
The canonical SMILES for 4,4-difluorobutane-1-sulfonic acid;pyridine is O=S(=O)(O)CCCC(F)F.c1ccncc1.
What is the InChIKey of 4,4-difluorobutane-1-sulfonic acid;pyridine?
The InChIKey is RFBIZINXKNXJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.C4H8F2O3S/c1-2-4-6-5-3-1;5-4(6)2-1-3-10(7,8)9/h1-5H;4H,1-3H2,(H,7,8,9).
What are the key properties of 4,4-difluorobutane-1-sulfonic acid;pyridine?
4,4-difluorobutane-1-sulfonic acid;pyridine has a molecular weight of 253.27 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorobutane-1-sulfonic acid;pyridine is sourced from PubChem (CID 171929147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).