2-methoxy-5-(2,3,4,5,6-pentafluorophenyl)sulfonylphenol

C13H7F5O4S — CID 54499987

IUPAC2-methoxy-5-(2,3,4,5,6-pentafluorophenyl)sulfonylphenol
SMILESCOc1ccc(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C13H7F5O4S/c1-22-7-3-2-5(4-6(7)19)23(20,21)13-11(17)9(15)8(14)10(16)12(13)18/h2-4,19H,1H3
InChIKeyYBSYSAZPVMYIMI-UHFFFAOYSA-N
MW354.25 g/mol
LogP2.93
Rot. Bonds3

About 2-methoxy-5-(2,3,4,5,6-pentafluorophenyl)sulfonylphenol

2-methoxy-5-(2,3,4,5,6-pentafluorophenyl)sulfonylphenol (PubChem CID 54499987) has the molecular formula C13H7F5O4S and a molecular weight of 354.25 g/mol. Its IUPAC name is 2-methoxy-5-(2,3,4,5,6-pentafluorophenyl)sulfonylphenol.

Molecular Properties

Compound Name2-methoxy-5-(2,3,4,5,6-pentafluorophenyl)sulfonylphenol
PubChem CID54499987
Molecular FormulaC13H7F5O4S
Molecular Weight354.25 g/mol
Exact Mass354.00
IUPAC Name2-methoxy-5-(2,3,4,5,6-pentafluorophenyl)sulfonylphenol
SMILESCOc1ccc(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C13H7F5O4S/c1-22-7-3-2-5(4-6(7)19)23(20,21)13-11(17)9(15)8(14)10(16)12(13)18/h2-4,19H,1H3
InChIKeyYBSYSAZPVMYIMI-UHFFFAOYSA-N
XLogP2.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
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

5-(2-bromo-3,4,5-trifluorophenyl)sulfonyl-2-methoxyphenol
CID 54392833
1-chloro-2,3,5,6-tetrafluoro-4-(3-fluoro-4-methoxyphenyl)sulfonylbenzene
CID 54521867
N-ethyl-3-hydroxy-4-methoxybenzenesulfonamide
CID 165487001
4-(2,6-dichloro-4-fluorophenyl)sulfonyl-2-methoxyphenol
CID 143476460
3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
CID 174836017
3-bromo-4-methoxybenzenesulfonic acid;hydrochloride
CID 174435857
calcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid
CID 174743804
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
calcium;3,4-dimethoxybenzenesulfonic acid;hydride
CID 174743928
2-methoxy-5-(3-sulfophenyl)sulfonylbenzenesulfonic acid
CID 89324954
5-methylsulfonyl-2-(trifluoromethoxy)phenol
CID 168964303
5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-fluorobenzene-1,3-diol
CID 72723769

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(2,3,4,5,6-pentafluorophenyl)sulfonylphenol?
The IUPAC name of 2-methoxy-5-(2,3,4,5,6-pentafluorophenyl)sulfonylphenol (CID 54499987) is 2-methoxy-5-(2,3,4,5,6-pentafluorophenyl)sulfonylphenol.
What is the SMILES notation for 2-methoxy-5-(2,3,4,5,6-pentafluorophenyl)sulfonylphenol?
The canonical SMILES for 2-methoxy-5-(2,3,4,5,6-pentafluorophenyl)sulfonylphenol is COc1ccc(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O.
What is the InChIKey of 2-methoxy-5-(2,3,4,5,6-pentafluorophenyl)sulfonylphenol?
The InChIKey is YBSYSAZPVMYIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F5O4S/c1-22-7-3-2-5(4-6(7)19)23(20,21)13-11(17)9(15)8(14)10(16)12(13)18/h2-4,19H,1H3.
What are the key properties of 2-methoxy-5-(2,3,4,5,6-pentafluorophenyl)sulfonylphenol?
2-methoxy-5-(2,3,4,5,6-pentafluorophenyl)sulfonylphenol has a molecular weight of 354.25 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(2,3,4,5,6-pentafluorophenyl)sulfonylphenol is sourced from PubChem (CID 54499987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).