difluoro-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid

C27H22F2O7S2 — CID 58983588

IUPACdifluoro-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(C(F)(F)S(=O)(=O)O)c4)cc3)cc2)cc1
InChIInChI=1S/C27H22F2O7S2/c1-18-3-14-25(17-26(18)27(28,29)38(32,33)34)37(30,31)24-15-12-23(13-16-24)36-22-10-6-20(7-11-22)19-4-8-21(35-2)9-5-19/h3-17H,1-2H3,(H,32,33,34)
InChIKeyGXGGFBFZTGDFRE-UHFFFAOYSA-N
MW560.60 g/mol
LogP6.23
Rot. Bonds8

About difluoro-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid

difluoro-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid (PubChem CID 58983588) has the molecular formula C27H22F2O7S2 and a molecular weight of 560.60 g/mol. Its IUPAC name is difluoro-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid.

Molecular Properties

Compound Namedifluoro-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid
PubChem CID58983588
Molecular FormulaC27H22F2O7S2
Molecular Weight560.60 g/mol
Exact Mass560.08
IUPAC Namedifluoro-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(C(F)(F)S(=O)(=O)O)c4)cc3)cc2)cc1
InChIInChI=1S/C27H22F2O7S2/c1-18-3-14-25(17-26(18)27(28,29)38(32,33)34)37(30,31)24-15-12-23(13-16-24)36-22-10-6-20(7-11-22)19-4-8-21(35-2)9-5-19/h3-17H,1-2H3,(H,32,33,34)
InChIKeyGXGGFBFZTGDFRE-UHFFFAOYSA-N
XLogP6.23
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of difluoro-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid?
The IUPAC name of difluoro-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid (CID 58983588) is difluoro-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid.
What is the SMILES notation for difluoro-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid?
The canonical SMILES for difluoro-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid is COc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(C(F)(F)S(=O)(=O)O)c4)cc3)cc2)cc1.
What is the InChIKey of difluoro-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid?
The InChIKey is GXGGFBFZTGDFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2O7S2/c1-18-3-14-25(17-26(18)27(28,29)38(32,33)34)37(30,31)24-15-12-23(13-16-24)36-22-10-6-20(7-11-22)19-4-8-21(35-2)9-5-19/h3-17H,1-2H3,(H,32,33,34).
What are the key properties of difluoro-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid?
difluoro-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid has a molecular weight of 560.60 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid is sourced from PubChem (CID 58983588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).