2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid;bis(2-phenylbenzenethiol)

C29H22F8O5S3 — CID 173109378

IUPAC2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid;bis(2-phenylbenzenethiol)
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.Sc1ccccc1-c1ccccc1.Sc1ccccc1-c1ccccc1
InChIInChI=1S/2C12H10S.C5H2F8O5S/c2*13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;6-2(7,1(14)15)3(8,9)4(10,11)5(12,13)19(16,17)18/h2*1-9,13H;(H,14,15)(H,16,17,18)
InChIKeyLTBMQKVPOILKSJ-UHFFFAOYSA-N
MW698.68 g/mol
LogP8.74
Rot. Bonds7

About 2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid;bis(2-phenylbenzenethiol)

2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid;bis(2-phenylbenzenethiol) (PubChem CID 173109378) has the molecular formula C29H22F8O5S3 and a molecular weight of 698.68 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid;bis(2-phenylbenzenethiol).

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid;bis(2-phenylbenzenethiol)
PubChem CID173109378
Molecular FormulaC29H22F8O5S3
Molecular Weight698.68 g/mol
Exact Mass698.05
IUPAC Name2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid;bis(2-phenylbenzenethiol)
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.Sc1ccccc1-c1ccccc1.Sc1ccccc1-c1ccccc1
InChIInChI=1S/2C12H10S.C5H2F8O5S/c2*13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;6-2(7,1(14)15)3(8,9)4(10,11)5(12,13)19(16,17)18/h2*1-9,13H;(H,14,15)(H,16,17,18)
InChIKeyLTBMQKVPOILKSJ-UHFFFAOYSA-N
XLogP8.74
TPSA91.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.68
LogP ≤ 58.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid
CID 87387700
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid
CID 174948636
2,3-diphenyl-4-sulfanylphenol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 173205679
diphenylmethanethiol;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid
CID 171922889
4-(2-sulfanylphenyl)benzenesulfonic acid;zinc
CID 175279656
diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 171922780
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trimethyl(phenyl)azanium
CID 87848212
benzo[de]isoquinoline-1,3-dione;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
CID 87143881
CID 175862337
CID 175862337
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;trimethyl(phenyl)azanium
CID 87986707
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,11-henicosafluoro-10-oxoundecane-1-sulfonic acid
CID 163324060
potassium;hydride;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonic acid;bis(triphenylsulfanium)
CID 173117711

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid;bis(2-phenylbenzenethiol)?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid;bis(2-phenylbenzenethiol) (CID 173109378) is 2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid;bis(2-phenylbenzenethiol).
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid;bis(2-phenylbenzenethiol)?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid;bis(2-phenylbenzenethiol) is O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.Sc1ccccc1-c1ccccc1.Sc1ccccc1-c1ccccc1.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid;bis(2-phenylbenzenethiol)?
The InChIKey is LTBMQKVPOILKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10S.C5H2F8O5S/c2*13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;6-2(7,1(14)15)3(8,9)4(10,11)5(12,13)19(16,17)18/h2*1-9,13H;(H,14,15)(H,16,17,18).
What are the key properties of 2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid;bis(2-phenylbenzenethiol)?
2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid;bis(2-phenylbenzenethiol) has a molecular weight of 698.68 g/mol, XLogP of 8.74, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid;bis(2-phenylbenzenethiol) is sourced from PubChem (CID 173109378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).