3-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-hydroxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid

C29H24F6NO4S3+ — CID 10556300

IUPAC3-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-hydroxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCc1sc(-c2ccc(O)cc2)cc1C1=C(c2cc(-c3cc[n+](CCCS(=O)(=O)O)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C29H23F6NO4S3/c1-16-21(14-23(41-16)18-4-6-20(37)7-5-18)25-26(28(32,33)29(34,35)27(25,30)31)22-15-24(42-17(22)2)19-8-11-36(12-9-19)10-3-13-43(38,39)40/h4-9,11-12,14-15H,3,10,13H2,1-2H3,(H-,37,38,39,40)/p+1
InChIKeyHSBKFBUFCZWQSM-UHFFFAOYSA-O
MW660.70 g/mol
LogP7.86
Rot. Bonds8

About 3-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-hydroxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid

3-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-hydroxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 10556300) has the molecular formula C29H24F6NO4S3+ and a molecular weight of 660.70 g/mol. Its IUPAC name is 3-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-hydroxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-hydroxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID10556300
Molecular FormulaC29H24F6NO4S3+
Molecular Weight660.70 g/mol
Exact Mass660.08
IUPAC Name3-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-hydroxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCc1sc(-c2ccc(O)cc2)cc1C1=C(c2cc(-c3cc[n+](CCCS(=O)(=O)O)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C29H23F6NO4S3/c1-16-21(14-23(41-16)18-4-6-20(37)7-5-18)25-26(28(32,33)29(34,35)27(25,30)31)22-15-24(42-17(22)2)19-8-11-36(12-9-19)10-3-13-43(38,39)40/h4-9,11-12,14-15H,3,10,13H2,1-2H3,(H-,37,38,39,40)/p+1
InChIKeyHSBKFBUFCZWQSM-UHFFFAOYSA-O
XLogP7.86
TPSA78.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.70
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-hydroxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-hydroxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid (CID 10556300) is 3-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-hydroxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-hydroxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-hydroxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid is Cc1sc(-c2ccc(O)cc2)cc1C1=C(c2cc(-c3cc[n+](CCCS(=O)(=O)O)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-hydroxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is HSBKFBUFCZWQSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H23F6NO4S3/c1-16-21(14-23(41-16)18-4-6-20(37)7-5-18)25-26(28(32,33)29(34,35)27(25,30)31)22-15-24(42-17(22)2)19-8-11-36(12-9-19)10-3-13-43(38,39)40/h4-9,11-12,14-15H,3,10,13H2,1-2H3,(H-,37,38,39,40)/p+1.
What are the key properties of 3-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-hydroxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?
3-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-hydroxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 660.70 g/mol, XLogP of 7.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-hydroxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 10556300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).