[2-fluoro-6-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone

C32H18F6O2S2 — CID 139989888

IUPAC[2-fluoro-6-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone
SMILESCOc1ccc(Sc2c(F)c(F)c(F)c(F)c2F)c(-c2ccc(Sc3cccc(F)c3C(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C32H18F6O2S2/c1-40-19-12-15-23(42-32-29(37)27(35)26(34)28(36)30(32)38)21(16-19)17-10-13-20(14-11-17)41-24-9-5-8-22(33)25(24)31(39)18-6-3-2-4-7-18/h2-16H,1H3
InChIKeyMEKBOPLIDHVNFC-UHFFFAOYSA-N
MW612.62 g/mol
LogP9.73
Rot. Bonds8

About [2-fluoro-6-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone

[2-fluoro-6-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone (PubChem CID 139989888) has the molecular formula C32H18F6O2S2 and a molecular weight of 612.62 g/mol. Its IUPAC name is [2-fluoro-6-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-fluoro-6-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone
PubChem CID139989888
Molecular FormulaC32H18F6O2S2
Molecular Weight612.62 g/mol
Exact Mass612.07
IUPAC Name[2-fluoro-6-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone
SMILESCOc1ccc(Sc2c(F)c(F)c(F)c(F)c2F)c(-c2ccc(Sc3cccc(F)c3C(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C32H18F6O2S2/c1-40-19-12-15-23(42-32-29(37)27(35)26(34)28(36)30(32)38)21(16-19)17-10-13-20(14-11-17)41-24-9-5-8-22(33)25(24)31(39)18-6-3-2-4-7-18/h2-16H,1H3
InChIKeyMEKBOPLIDHVNFC-UHFFFAOYSA-N
XLogP9.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.62
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[2-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
CID 139989955
[4-[4-[5-(1-hydroxyethoxy)-2-[4-(1-hydroxyethoxy)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone
CID 139748100
[[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
CID 139989925
2-fluoro-6-phenylsulfanylbenzoic acid
CID 75356227
[4-(4-methoxyphenyl)sulfanyl-2-methylsulfanylphenyl]-phenylmethanone
CID 174960866
4-(4-methoxy-2-methylphenyl)sulfanylbenzoic acid
CID 91878618
2-(4-chlorophenyl)-1-[2-(4-chlorophenyl)-4-methoxyphenyl]sulfanyl-4-methoxybenzene
CID 141399604
[[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate
CID 139989886
(2-fluoro-6-methoxyphenyl)-(4-phenylphenyl)methanone
CID 146005289
1-(2,5-dimethoxyphenyl)sulfanyl-2,3,4,5,6-pentafluorobenzene
CID 15536075
1-[2-fluoro-6-(3-methoxyphenyl)phenyl]ethanone
CID 175686725
4-(2-fluoro-3-methoxyphenyl)sulfanylbenzoic acid
CID 154448195

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone?
The IUPAC name of [2-fluoro-6-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone (CID 139989888) is [2-fluoro-6-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone.
What is the SMILES notation for [2-fluoro-6-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone?
The canonical SMILES for [2-fluoro-6-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone is COc1ccc(Sc2c(F)c(F)c(F)c(F)c2F)c(-c2ccc(Sc3cccc(F)c3C(=O)c3ccccc3)cc2)c1.
What is the InChIKey of [2-fluoro-6-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone?
The InChIKey is MEKBOPLIDHVNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18F6O2S2/c1-40-19-12-15-23(42-32-29(37)27(35)26(34)28(36)30(32)38)21(16-19)17-10-13-20(14-11-17)41-24-9-5-8-22(33)25(24)31(39)18-6-3-2-4-7-18/h2-16H,1H3.
What are the key properties of [2-fluoro-6-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone?
[2-fluoro-6-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone has a molecular weight of 612.62 g/mol, XLogP of 9.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone is sourced from PubChem (CID 139989888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).