[2-[4-(benzenesulfonyl)phenoxy]-5-(2-phenylpropan-2-yl)phenyl]sulfonyl-fluoromethanesulfonic acid

C28H25FO8S3 — CID 58825165

IUPAC[2-[4-(benzenesulfonyl)phenoxy]-5-(2-phenylpropan-2-yl)phenyl]sulfonyl-fluoromethanesulfonic acid
SMILESCC(C)(c1ccccc1)c1ccc(Oc2ccc(S(=O)(=O)c3ccccc3)cc2)c(S(=O)(=O)C(F)S(=O)(=O)O)c1
InChIInChI=1S/C28H25FO8S3/c1-28(2,20-9-5-3-6-10-20)21-13-18-25(26(19-21)39(32,33)27(29)40(34,35)36)37-22-14-16-24(17-15-22)38(30,31)23-11-7-4-8-12-23/h3-19,27H,1-2H3,(H,34,35,36)
InChIKeyGALBRPLJZIJVQU-UHFFFAOYSA-N
MW604.70 g/mol
LogP5.55
Rot. Bonds9

About [2-[4-(benzenesulfonyl)phenoxy]-5-(2-phenylpropan-2-yl)phenyl]sulfonyl-fluoromethanesulfonic acid

[2-[4-(benzenesulfonyl)phenoxy]-5-(2-phenylpropan-2-yl)phenyl]sulfonyl-fluoromethanesulfonic acid (PubChem CID 58825165) has the molecular formula C28H25FO8S3 and a molecular weight of 604.70 g/mol. Its IUPAC name is [2-[4-(benzenesulfonyl)phenoxy]-5-(2-phenylpropan-2-yl)phenyl]sulfonyl-fluoromethanesulfonic acid.

Molecular Properties

Compound Name[2-[4-(benzenesulfonyl)phenoxy]-5-(2-phenylpropan-2-yl)phenyl]sulfonyl-fluoromethanesulfonic acid
PubChem CID58825165
Molecular FormulaC28H25FO8S3
Molecular Weight604.70 g/mol
Exact Mass604.07
IUPAC Name[2-[4-(benzenesulfonyl)phenoxy]-5-(2-phenylpropan-2-yl)phenyl]sulfonyl-fluoromethanesulfonic acid
SMILESCC(C)(c1ccccc1)c1ccc(Oc2ccc(S(=O)(=O)c3ccccc3)cc2)c(S(=O)(=O)C(F)S(=O)(=O)O)c1
InChIInChI=1S/C28H25FO8S3/c1-28(2,20-9-5-3-6-10-20)21-13-18-25(26(19-21)39(32,33)27(29)40(34,35)36)37-22-14-16-24(17-15-22)38(30,31)23-11-7-4-8-12-23/h3-19,27H,1-2H3,(H,34,35,36)
InChIKeyGALBRPLJZIJVQU-UHFFFAOYSA-N
XLogP5.55
TPSA131.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(benzenesulfonyl)phenoxy]-5-(2-phenylpropan-2-yl)phenyl]sulfonyl-difluoromethanesulfonic acid
CID 58825171
1-(2-phenylpropan-2-yl)-4-[4-(4-propan-2-yloxyphenyl)sulfonylphenoxy]benzene
CID 155694440
5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid
CID 118444014
4-[2-[4-[4-[4-[4-[2-(3,4-dimethoxyphenyl)propan-2-yl]-2-methoxyphenoxy]phenyl]sulfonylphenoxy]-3-methoxyphenyl]propan-2-yl]-1,2-dimethoxybenzene
CID 164841717
4-[2-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenol
CID 134487494
1-[2-[4-(benzenesulfonyl)phenyl]propan-2-yl]-4-fluorobenzene
CID 54306016
5-[(4-tert-butylphenyl)-phenylphosphoryl]-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonic acid
CID 121257137
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[4-(benzenesulfonyl)phenoxy]phenyl]propan-2-yl]phenol
CID 102453256
4-[2-[4-[4-(4-chlorophenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenol
CID 176913788
5-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]-2-[4-(4-tert-butylphenyl)sulfonylphenoxy]aniline
CID 145044874
1-(benzenesulfonyl)-4-[4-[4-[4-(benzenesulfonyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 175665287
2-[4-(2-phenylpropan-2-yl)phenoxy]phenol
CID 57058375

Frequently Asked Questions

What is the IUPAC name of [2-[4-(benzenesulfonyl)phenoxy]-5-(2-phenylpropan-2-yl)phenyl]sulfonyl-fluoromethanesulfonic acid?
The IUPAC name of [2-[4-(benzenesulfonyl)phenoxy]-5-(2-phenylpropan-2-yl)phenyl]sulfonyl-fluoromethanesulfonic acid (CID 58825165) is [2-[4-(benzenesulfonyl)phenoxy]-5-(2-phenylpropan-2-yl)phenyl]sulfonyl-fluoromethanesulfonic acid.
What is the SMILES notation for [2-[4-(benzenesulfonyl)phenoxy]-5-(2-phenylpropan-2-yl)phenyl]sulfonyl-fluoromethanesulfonic acid?
The canonical SMILES for [2-[4-(benzenesulfonyl)phenoxy]-5-(2-phenylpropan-2-yl)phenyl]sulfonyl-fluoromethanesulfonic acid is CC(C)(c1ccccc1)c1ccc(Oc2ccc(S(=O)(=O)c3ccccc3)cc2)c(S(=O)(=O)C(F)S(=O)(=O)O)c1.
What is the InChIKey of [2-[4-(benzenesulfonyl)phenoxy]-5-(2-phenylpropan-2-yl)phenyl]sulfonyl-fluoromethanesulfonic acid?
The InChIKey is GALBRPLJZIJVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FO8S3/c1-28(2,20-9-5-3-6-10-20)21-13-18-25(26(19-21)39(32,33)27(29)40(34,35)36)37-22-14-16-24(17-15-22)38(30,31)23-11-7-4-8-12-23/h3-19,27H,1-2H3,(H,34,35,36).
What are the key properties of [2-[4-(benzenesulfonyl)phenoxy]-5-(2-phenylpropan-2-yl)phenyl]sulfonyl-fluoromethanesulfonic acid?
[2-[4-(benzenesulfonyl)phenoxy]-5-(2-phenylpropan-2-yl)phenyl]sulfonyl-fluoromethanesulfonic acid has a molecular weight of 604.70 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(benzenesulfonyl)phenoxy]-5-(2-phenylpropan-2-yl)phenyl]sulfonyl-fluoromethanesulfonic acid is sourced from PubChem (CID 58825165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).