[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenyl]phenyl] methanesulfonate

C30H25F5O12S3 — CID 23538144

IUPAC[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2c(F)c(F)c(F)c(F)c2F)c(OS(C)(=O)=O)c1
InChIInChI=1S/C30H25F5O12S3/c1-42-22-13-18(15-6-9-17(10-7-15)45-48(3,36)37)29(43-2)30(47-50(5,40)41)23(22)16-8-11-20(21(12-16)46-49(4,38)39)44-14-19-24(31)26(33)28(35)27(34)25(19)32/h6-13H,14H2,1-5H3
InChIKeyKGBLYIYHIGDKJP-UHFFFAOYSA-N
MW768.71 g/mol
LogP5.33
Rot. Bonds13

About [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenyl]phenyl] methanesulfonate

[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenyl]phenyl] methanesulfonate (PubChem CID 23538144) has the molecular formula C30H25F5O12S3 and a molecular weight of 768.71 g/mol. Its IUPAC name is [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenyl]phenyl] methanesulfonate
PubChem CID23538144
Molecular FormulaC30H25F5O12S3
Molecular Weight768.71 g/mol
Exact Mass768.04
IUPAC Name[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2c(F)c(F)c(F)c(F)c2F)c(OS(C)(=O)=O)c1
InChIInChI=1S/C30H25F5O12S3/c1-42-22-13-18(15-6-9-17(10-7-15)45-48(3,36)37)29(43-2)30(47-50(5,40)41)23(22)16-8-11-20(21(12-16)46-49(4,38)39)44-14-19-24(31)26(33)28(35)27(34)25(19)32/h6-13H,14H2,1-5H3
InChIKeyKGBLYIYHIGDKJP-UHFFFAOYSA-N
XLogP5.33
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.71
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenyl]phenyl] methanesulfonate (CID 23538144) is [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2c(F)c(F)c(F)c(F)c2F)c(OS(C)(=O)=O)c1.
What is the InChIKey of [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenyl]phenyl] methanesulfonate?
The InChIKey is KGBLYIYHIGDKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F5O12S3/c1-42-22-13-18(15-6-9-17(10-7-15)45-48(3,36)37)29(43-2)30(47-50(5,40)41)23(22)16-8-11-20(21(12-16)46-49(4,38)39)44-14-19-24(31)26(33)28(35)27(34)25(19)32/h6-13H,14H2,1-5H3.
What are the key properties of [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenyl]phenyl] methanesulfonate?
[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenyl]phenyl] methanesulfonate has a molecular weight of 768.71 g/mol, XLogP of 5.33, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenyl]phenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).