1,3-diphenyl-2-sulfanylxanthene-9-thione;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

C29H17F9O4S3 — CID 173155437

IUPAC1,3-diphenyl-2-sulfanylxanthene-9-thione;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.S=c1c2ccccc2oc2cc(-c3ccccc3)c(S)c(-c3ccccc3)c12
InChIInChI=1S/C25H16OS2.C4HF9O3S/c27-24-18-13-7-8-14-20(18)26-21-15-19(16-9-3-1-4-10-16)25(28)22(23(21)24)17-11-5-2-6-12-17;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-15,28H;(H,14,15,16)
InChIKeyDIKKCABCSQIPNE-UHFFFAOYSA-N
MW696.63 g/mol
LogP10.24
Rot. Bonds5

About 1,3-diphenyl-2-sulfanylxanthene-9-thione;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

1,3-diphenyl-2-sulfanylxanthene-9-thione;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (PubChem CID 173155437) has the molecular formula C29H17F9O4S3 and a molecular weight of 696.63 g/mol. Its IUPAC name is 1,3-diphenyl-2-sulfanylxanthene-9-thione;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name1,3-diphenyl-2-sulfanylxanthene-9-thione;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
PubChem CID173155437
Molecular FormulaC29H17F9O4S3
Molecular Weight696.63 g/mol
Exact Mass696.01
IUPAC Name1,3-diphenyl-2-sulfanylxanthene-9-thione;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.S=c1c2ccccc2oc2cc(-c3ccccc3)c(S)c(-c3ccccc3)c12
InChIInChI=1S/C25H16OS2.C4HF9O3S/c27-24-18-13-7-8-14-20(18)26-21-15-19(16-9-3-1-4-10-16)25(28)22(23(21)24)17-11-5-2-6-12-17;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-15,28H;(H,14,15,16)
InChIKeyDIKKCABCSQIPNE-UHFFFAOYSA-N
XLogP10.24
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.63
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diphenyl-2-sulfanylxanthene-9-thione;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The IUPAC name of 1,3-diphenyl-2-sulfanylxanthene-9-thione;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (CID 173155437) is 1,3-diphenyl-2-sulfanylxanthene-9-thione;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.
What is the SMILES notation for 1,3-diphenyl-2-sulfanylxanthene-9-thione;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The canonical SMILES for 1,3-diphenyl-2-sulfanylxanthene-9-thione;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.S=c1c2ccccc2oc2cc(-c3ccccc3)c(S)c(-c3ccccc3)c12.
What is the InChIKey of 1,3-diphenyl-2-sulfanylxanthene-9-thione;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The InChIKey is DIKKCABCSQIPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16OS2.C4HF9O3S/c27-24-18-13-7-8-14-20(18)26-21-15-19(16-9-3-1-4-10-16)25(28)22(23(21)24)17-11-5-2-6-12-17;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-15,28H;(H,14,15,16).
What are the key properties of 1,3-diphenyl-2-sulfanylxanthene-9-thione;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
1,3-diphenyl-2-sulfanylxanthene-9-thione;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid has a molecular weight of 696.63 g/mol, XLogP of 10.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenyl-2-sulfanylxanthene-9-thione;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is sourced from PubChem (CID 173155437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).