2-cyclohexyl-5-[4-[1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidin-3-yl]cyclohexyl]benzenesulfonic acid

C26H35F6NO8S3 — CID 130357243

IUPAC2-cyclohexyl-5-[4-[1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidin-3-yl]cyclohexyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(C2CCC(C3CCCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)C3)CC2)ccc1C1CCCCC1
InChIInChI=1S/C26H35F6NO8S3/c27-24(28,26(31,32)44(39,40)41)25(29,30)43(37,38)33-14-4-7-21(16-33)18-10-8-17(9-11-18)20-12-13-22(19-5-2-1-3-6-19)23(15-20)42(34,35)36/h12-13,15,17-19,21H,1-11,14,16H2,(H,34,35,36)(H,39,40,41)
InChIKeyAPDSJJZFYVKULL-UHFFFAOYSA-N
MW699.75 g/mol
LogP6.01
Rot. Bonds9

About 2-cyclohexyl-5-[4-[1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidin-3-yl]cyclohexyl]benzenesulfonic acid

2-cyclohexyl-5-[4-[1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidin-3-yl]cyclohexyl]benzenesulfonic acid (PubChem CID 130357243) has the molecular formula C26H35F6NO8S3 and a molecular weight of 699.75 g/mol. Its IUPAC name is 2-cyclohexyl-5-[4-[1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidin-3-yl]cyclohexyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-cyclohexyl-5-[4-[1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidin-3-yl]cyclohexyl]benzenesulfonic acid
PubChem CID130357243
Molecular FormulaC26H35F6NO8S3
Molecular Weight699.75 g/mol
Exact Mass699.14
IUPAC Name2-cyclohexyl-5-[4-[1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidin-3-yl]cyclohexyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(C2CCC(C3CCCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)C3)CC2)ccc1C1CCCCC1
InChIInChI=1S/C26H35F6NO8S3/c27-24(28,26(31,32)44(39,40)41)25(29,30)43(37,38)33-14-4-7-21(16-33)18-10-8-17(9-11-18)20-12-13-22(19-5-2-1-3-6-19)23(15-20)42(34,35)36/h12-13,15,17-19,21H,1-11,14,16H2,(H,34,35,36)(H,39,40,41)
InChIKeyAPDSJJZFYVKULL-UHFFFAOYSA-N
XLogP6.01
TPSA146.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.75
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-[4-[1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidin-3-yl]cyclohexyl]benzenesulfonic acid?
The IUPAC name of 2-cyclohexyl-5-[4-[1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidin-3-yl]cyclohexyl]benzenesulfonic acid (CID 130357243) is 2-cyclohexyl-5-[4-[1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidin-3-yl]cyclohexyl]benzenesulfonic acid.
What is the SMILES notation for 2-cyclohexyl-5-[4-[1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidin-3-yl]cyclohexyl]benzenesulfonic acid?
The canonical SMILES for 2-cyclohexyl-5-[4-[1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidin-3-yl]cyclohexyl]benzenesulfonic acid is O=S(=O)(O)c1cc(C2CCC(C3CCCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)C3)CC2)ccc1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-5-[4-[1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidin-3-yl]cyclohexyl]benzenesulfonic acid?
The InChIKey is APDSJJZFYVKULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F6NO8S3/c27-24(28,26(31,32)44(39,40)41)25(29,30)43(37,38)33-14-4-7-21(16-33)18-10-8-17(9-11-18)20-12-13-22(19-5-2-1-3-6-19)23(15-20)42(34,35)36/h12-13,15,17-19,21H,1-11,14,16H2,(H,34,35,36)(H,39,40,41).
What are the key properties of 2-cyclohexyl-5-[4-[1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidin-3-yl]cyclohexyl]benzenesulfonic acid?
2-cyclohexyl-5-[4-[1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidin-3-yl]cyclohexyl]benzenesulfonic acid has a molecular weight of 699.75 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-[4-[1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidin-3-yl]cyclohexyl]benzenesulfonic acid is sourced from PubChem (CID 130357243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).