[4-[1-[3,5-difluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]-2,6-difluorophenyl] 2-methylbenzenesulfonate

C29H24F4O6S2 — CID 87590333

IUPAC[4-[1-[3,5-difluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]-2,6-difluorophenyl] 2-methylbenzenesulfonate
SMILESCCC(c1cc(F)c(OS(=O)(=O)c2ccccc2C)c(F)c1)c1cc(F)c(OS(=O)(=O)c2ccccc2C)c(F)c1
InChIInChI=1S/C29H24F4O6S2/c1-4-21(19-13-22(30)28(23(31)14-19)38-40(34,35)26-11-7-5-9-17(26)2)20-15-24(32)29(25(33)16-20)39-41(36,37)27-12-8-6-10-18(27)3/h5-16,21H,4H2,1-3H3
InChIKeyNIBVVLDSXIHPTH-UHFFFAOYSA-N
MW608.63 g/mol
LogP6.94
Rot. Bonds9

About [4-[1-[3,5-difluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]-2,6-difluorophenyl] 2-methylbenzenesulfonate

[4-[1-[3,5-difluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]-2,6-difluorophenyl] 2-methylbenzenesulfonate (PubChem CID 87590333) has the molecular formula C29H24F4O6S2 and a molecular weight of 608.63 g/mol. Its IUPAC name is [4-[1-[3,5-difluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]-2,6-difluorophenyl] 2-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[1-[3,5-difluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]-2,6-difluorophenyl] 2-methylbenzenesulfonate
PubChem CID87590333
Molecular FormulaC29H24F4O6S2
Molecular Weight608.63 g/mol
Exact Mass608.10
IUPAC Name[4-[1-[3,5-difluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]-2,6-difluorophenyl] 2-methylbenzenesulfonate
SMILESCCC(c1cc(F)c(OS(=O)(=O)c2ccccc2C)c(F)c1)c1cc(F)c(OS(=O)(=O)c2ccccc2C)c(F)c1
InChIInChI=1S/C29H24F4O6S2/c1-4-21(19-13-22(30)28(23(31)14-19)38-40(34,35)26-11-7-5-9-17(26)2)20-15-24(32)29(25(33)16-20)39-41(36,37)27-12-8-6-10-18(27)3/h5-16,21H,4H2,1-3H3
InChIKeyNIBVVLDSXIHPTH-UHFFFAOYSA-N
XLogP6.94
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethylphenyl) 2-fluorobenzenesulfonate
CID 78786953
(2-ethylsulfonylphenyl) 2-methylbenzenesulfonate
CID 91228094
2-(2-methylphenyl)sulfonyloxypentanoic acid
CID 87962042
1,2,2-trifluoroethyl 2-methylbenzenesulfonate
CID 175154901
[(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate
CID 141255681
ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]propanoate
CID 175027563
(2,6-dimethylphenyl) 2-(trifluoromethyl)benzenesulfonate
CID 78786931
[ethyl(propan-2-yloxy)phosphoryl]methyl 2-methylbenzenesulfonate
CID 18981678
(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 2-methylbenzenesulfonate
CID 143885464
2,2,3,3-tetrafluoropropyl 2-methylbenzenesulfonate
CID 145096850
tridecyl 2-methylbenzenesulfonate
CID 173454644
(2-methylphenyl)methyl 2-methylbenzenesulfonate
CID 175605056

Frequently Asked Questions

What is the IUPAC name of [4-[1-[3,5-difluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]-2,6-difluorophenyl] 2-methylbenzenesulfonate?
The IUPAC name of [4-[1-[3,5-difluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]-2,6-difluorophenyl] 2-methylbenzenesulfonate (CID 87590333) is [4-[1-[3,5-difluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]-2,6-difluorophenyl] 2-methylbenzenesulfonate.
What is the SMILES notation for [4-[1-[3,5-difluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]-2,6-difluorophenyl] 2-methylbenzenesulfonate?
The canonical SMILES for [4-[1-[3,5-difluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]-2,6-difluorophenyl] 2-methylbenzenesulfonate is CCC(c1cc(F)c(OS(=O)(=O)c2ccccc2C)c(F)c1)c1cc(F)c(OS(=O)(=O)c2ccccc2C)c(F)c1.
What is the InChIKey of [4-[1-[3,5-difluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]-2,6-difluorophenyl] 2-methylbenzenesulfonate?
The InChIKey is NIBVVLDSXIHPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4O6S2/c1-4-21(19-13-22(30)28(23(31)14-19)38-40(34,35)26-11-7-5-9-17(26)2)20-15-24(32)29(25(33)16-20)39-41(36,37)27-12-8-6-10-18(27)3/h5-16,21H,4H2,1-3H3.
What are the key properties of [4-[1-[3,5-difluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]-2,6-difluorophenyl] 2-methylbenzenesulfonate?
[4-[1-[3,5-difluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]-2,6-difluorophenyl] 2-methylbenzenesulfonate has a molecular weight of 608.63 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[3,5-difluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]-2,6-difluorophenyl] 2-methylbenzenesulfonate is sourced from PubChem (CID 87590333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).