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-sulfonate

C29H23F6NO4S3 — CID 10556299

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-sulfonate
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)
InChIKeyHSBKFBUFCZWQSM-UHFFFAOYSA-N
MW659.70 g/mol
LogP7.52
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-sulfonate

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-sulfonate (PubChem CID 10556299) has the molecular formula C29H23F6NO4S3 and a molecular weight of 659.70 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-sulfonate.

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-sulfonate
PubChem CID10556299
Molecular FormulaC29H23F6NO4S3
Molecular Weight659.70 g/mol
Exact Mass659.07
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-sulfonate
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)
InChIKeyHSBKFBUFCZWQSM-UHFFFAOYSA-N
XLogP7.52
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.70
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-sulfonate?
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-sulfonate (CID 10556299) 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-sulfonate.
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-sulfonate?
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-sulfonate 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-sulfonate?
The InChIKey is HSBKFBUFCZWQSM-UHFFFAOYSA-N. 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).
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-sulfonate?
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-sulfonate has a molecular weight of 659.70 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-sulfonate is sourced from PubChem (CID 10556299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).