[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate

C33H23F5O5S3 — CID 139989829

IUPAC[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate
SMILESCOc1ccc(S(OS(C)(=O)=O)(c2ccc(Sc3ccccc3C(=O)c3ccccc3)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C33H23F5O5S3/c1-42-21-12-16-23(17-13-21)46(43-45(2,40)41,33-30(37)28(35)27(34)29(36)31(33)38)24-18-14-22(15-19-24)44-26-11-7-6-10-25(26)32(39)20-8-4-3-5-9-20/h3-19H,1-2H3
InChIKeyBEUQYBBXIKTIHH-UHFFFAOYSA-N
MW690.73 g/mol
LogP8.95
Rot. Bonds10

About [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate

[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate (PubChem CID 139989829) has the molecular formula C33H23F5O5S3 and a molecular weight of 690.73 g/mol. Its IUPAC name is [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate.

Molecular Properties

Compound Name[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate
PubChem CID139989829
Molecular FormulaC33H23F5O5S3
Molecular Weight690.73 g/mol
Exact Mass690.06
IUPAC Name[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate
SMILESCOc1ccc(S(OS(C)(=O)=O)(c2ccc(Sc3ccccc3C(=O)c3ccccc3)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C33H23F5O5S3/c1-42-21-12-16-23(17-13-21)46(43-45(2,40)41,33-30(37)28(35)27(34)29(36)31(33)38)24-18-14-22(15-19-24)44-26-11-7-6-10-25(26)32(39)20-8-4-3-5-9-20/h3-19H,1-2H3
InChIKeyBEUQYBBXIKTIHH-UHFFFAOYSA-N
XLogP8.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.73
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate with MolForge

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Related Compounds

1-(4-Fluorophenyl)-3-(4-methoxyphenyl)-3-(phenylsulfonyl)propan-1-one
CID 2885001
3-[(4-Methoxyphenyl)sulfonyl]-1,3-diphenylpropan-1-one
CID 3253529
4,4-Bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 135061404
2-(Benzenesulfonyl)-2-(4-methoxyphenyl)sulfanyl-1-phenylethanone
CID 163366181
[5-Fluoro-2-[(4-methoxyphenyl)sulfonylmethyl]phenyl]-phenylmethanone
CID 58477563
[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium
CID 58537838
[4-(4-Methylphenyl)phenyl]-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]methanone
CID 58690157
[4-[4-[4-[4-(4-Fluorobenzoyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-fluorophenyl)methanone
CID 58750873
[4-[4-[4-[4-(4-Fluorobenzoyl)phenoxy]phenyl]sulfanylphenoxy]phenyl]-(4-fluorophenyl)methanone
CID 58958784
[4-(4-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
CID 59797403
(4-Fluorophenyl)-[4-[4-(4-fluorophenyl)sulfonylphenoxy]phenyl]methanone
CID 67686188
[1,1,1,3,3-Pentafluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl]oxysulfonylpropan-2-yl] benzoate
CID 87275202

Frequently Asked Questions

What is the IUPAC name of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate?
The IUPAC name of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate (CID 139989829) is [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate.
What is the SMILES notation for [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate?
The canonical SMILES for [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate is COc1ccc(S(OS(C)(=O)=O)(c2ccc(Sc3ccccc3C(=O)c3ccccc3)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate?
The InChIKey is BEUQYBBXIKTIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F5O5S3/c1-42-21-12-16-23(17-13-21)46(43-45(2,40)41,33-30(37)28(35)27(34)29(36)31(33)38)24-18-14-22(15-19-24)44-26-11-7-6-10-25(26)32(39)20-8-4-3-5-9-20/h3-19H,1-2H3.
What are the key properties of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate?
[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate has a molecular weight of 690.73 g/mol, XLogP of 8.95, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] methanesulfonate is sourced from PubChem (CID 139989829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).