(9,9-diphenyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C37H21F9O3S — CID 139576857

IUPAC(9,9-diphenyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1cccc2c1C(c1ccccc1)(c1ccccc1)c1ccc3ccc4ccccc4c3c1-2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C37H21F9O3S/c38-34(39,36(42,43)44)35(40,41)37(45,46)50(47,48)49-29-17-9-16-27-31-28(21-20-23-19-18-22-10-7-8-15-26(22)30(23)31)33(32(27)29,24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-21H
InChIKeyRJOMGJAVOTXQPT-UHFFFAOYSA-N
MW716.62 g/mol
LogP10.49
Rot. Bonds7

About (9,9-diphenyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(9,9-diphenyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139576857) has the molecular formula C37H21F9O3S and a molecular weight of 716.62 g/mol. Its IUPAC name is (9,9-diphenyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(9,9-diphenyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID139576857
Molecular FormulaC37H21F9O3S
Molecular Weight716.62 g/mol
Exact Mass716.11
IUPAC Name(9,9-diphenyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1cccc2c1C(c1ccccc1)(c1ccccc1)c1ccc3ccc4ccccc4c3c1-2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C37H21F9O3S/c38-34(39,36(42,43)44)35(40,41)37(45,46)50(47,48)49-29-17-9-16-27-31-28(21-20-23-19-18-22-10-7-8-15-26(22)30(23)31)33(32(27)29,24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-21H
InChIKeyRJOMGJAVOTXQPT-UHFFFAOYSA-N
XLogP10.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.62
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (9,9-diphenyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Related Compounds

(3-phenylnaphthalen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 137392010
[2-[2-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 71519997
[1-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate
CID 11215928
(11,11-diphenylbenzo[a]fluoren-6-yl) trifluoromethanesulfonate;11,11-diphenyl-6-pyren-1-ylbenzo[a]fluorene;methanol;pyren-1-ylboronic acid;hydrofluoride
CID 158002128
(1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538037
[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 121402381
[naphthalen-1-yl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87557411
[7,7-dimethyl-12-(4-phenylphenyl)indeno[1,2-a]carbazol-5-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 145370405
[2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate
CID 11995483
[1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 166048437
(4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate
CID 101000252
[dibutyl(naphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139982741

Frequently Asked Questions

What is the IUPAC name of (9,9-diphenyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (9,9-diphenyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139576857) is (9,9-diphenyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (9,9-diphenyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (9,9-diphenyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1cccc2c1C(c1ccccc1)(c1ccccc1)c1ccc3ccc4ccccc4c3c1-2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (9,9-diphenyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is RJOMGJAVOTXQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21F9O3S/c38-34(39,36(42,43)44)35(40,41)37(45,46)50(47,48)49-29-17-9-16-27-31-28(21-20-23-19-18-22-10-7-8-15-26(22)30(23)31)33(32(27)29,24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-21H.
What are the key properties of (9,9-diphenyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(9,9-diphenyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 716.62 g/mol, XLogP of 10.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9,9-diphenyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 139576857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).