1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid

C12H21F2NO5S — CID 157219051

IUPAC1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid
SMILESCC(OC(=O)CCCN1CCCCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H21F2NO5S/c1-10(12(13,14)21(17,18)19)20-11(16)6-5-9-15-7-3-2-4-8-15/h10H,2-9H2,1H3,(H,17,18,19)
InChIKeyPTEVDCDILORFGO-UHFFFAOYSA-N
MW329.37 g/mol
LogP1.66
Rot. Bonds7

About 1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid

1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid (PubChem CID 157219051) has the molecular formula C12H21F2NO5S and a molecular weight of 329.37 g/mol. Its IUPAC name is 1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid
PubChem CID157219051
Molecular FormulaC12H21F2NO5S
Molecular Weight329.37 g/mol
Exact Mass329.11
IUPAC Name1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid
SMILESCC(OC(=O)CCCN1CCCCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H21F2NO5S/c1-10(12(13,14)21(17,18)19)20-11(16)6-5-9-15-7-3-2-4-8-15/h10H,2-9H2,1H3,(H,17,18,19)
InChIKeyPTEVDCDILORFGO-UHFFFAOYSA-N
XLogP1.66
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate
CID 58527761
1,1-Difluoro-2-(1-methylpiperidin-4-yl)oxy-2-oxoethanesulfonic acid
CID 88872496
1,1,3,3,3-Pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid
CID 89771824
1,1-Difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonic acid
CID 89771827
2-[4-(Diethylamino)butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 89771828
2-[4-(Diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 89771829
1,1-Difluoro-2-(4-morpholin-4-ylbutanoyloxy)ethanesulfonic acid
CID 89771833
1,1,3,3,3-Pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid
CID 89771839
3,3,3-Trifluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid
CID 129061709
1,1,3,3,3-Pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid
CID 129070594
1,1,3,3,3-Pentafluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid
CID 129070595
1,1-Difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxyethanesulfonic acid
CID 129070689

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid (CID 157219051) is 1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid is CC(OC(=O)CCCN1CCCCC1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid?
The InChIKey is PTEVDCDILORFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO5S/c1-10(12(13,14)21(17,18)19)20-11(16)6-5-9-15-7-3-2-4-8-15/h10H,2-9H2,1H3,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid?
1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid has a molecular weight of 329.37 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 157219051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).