2,3-diphenyl-4-sulfanylphenol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

C22H15F9O4S2 — CID 173205679

IUPAC2,3-diphenyl-4-sulfanylphenol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.Oc1ccc(S)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C18H14OS.C4HF9O3S/c19-15-11-12-16(20)18(14-9-5-2-6-10-14)17(15)13-7-3-1-4-8-13;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-12,19-20H;(H,14,15,16)
InChIKeyKRVREKBPOJWMRS-UHFFFAOYSA-N
MW578.47 g/mol
LogP7.31
Rot. Bonds5

About 2,3-diphenyl-4-sulfanylphenol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

2,3-diphenyl-4-sulfanylphenol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (PubChem CID 173205679) has the molecular formula C22H15F9O4S2 and a molecular weight of 578.47 g/mol. Its IUPAC name is 2,3-diphenyl-4-sulfanylphenol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name2,3-diphenyl-4-sulfanylphenol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
PubChem CID173205679
Molecular FormulaC22H15F9O4S2
Molecular Weight578.47 g/mol
Exact Mass578.03
IUPAC Name2,3-diphenyl-4-sulfanylphenol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.Oc1ccc(S)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C18H14OS.C4HF9O3S/c19-15-11-12-16(20)18(14-9-5-2-6-10-14)17(15)13-7-3-1-4-8-13;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-12,19-20H;(H,14,15,16)
InChIKeyKRVREKBPOJWMRS-UHFFFAOYSA-N
XLogP7.31
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.47
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2,3-diphenyl-4-sulfanylphenol
CID 87968184
benzene-1,2,3-triol;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)
CID 173167982
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
diphenylmethanethiol;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid
CID 171922889
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
2,2,3,3,4,4,5,5-octafluoro-5-sulfopentanoic acid;bis(2-phenylbenzenethiol)
CID 173109378
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;stibane
CID 173196652
benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 86588803
2-phenyl-3-sulfanylphenol
CID 22259596
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;pyridine
CID 171925066

Frequently Asked Questions

What is the IUPAC name of 2,3-diphenyl-4-sulfanylphenol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The IUPAC name of 2,3-diphenyl-4-sulfanylphenol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (CID 173205679) is 2,3-diphenyl-4-sulfanylphenol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.
What is the SMILES notation for 2,3-diphenyl-4-sulfanylphenol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The canonical SMILES for 2,3-diphenyl-4-sulfanylphenol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.Oc1ccc(S)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2,3-diphenyl-4-sulfanylphenol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The InChIKey is KRVREKBPOJWMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14OS.C4HF9O3S/c19-15-11-12-16(20)18(14-9-5-2-6-10-14)17(15)13-7-3-1-4-8-13;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-12,19-20H;(H,14,15,16).
What are the key properties of 2,3-diphenyl-4-sulfanylphenol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
2,3-diphenyl-4-sulfanylphenol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid has a molecular weight of 578.47 g/mol, XLogP of 7.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenyl-4-sulfanylphenol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is sourced from PubChem (CID 173205679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).