2-methoxy-5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfamoyl]benzoic acid

C14H12F5NO5S2 — CID 86786581

IUPAC2-methoxy-5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(S(F)(F)(F)(F)F)cc2)cc1C(=O)O
InChIInChI=1S/C14H12F5NO5S2/c1-25-13-7-4-10(8-12(13)14(21)22)26(23,24)20-9-2-5-11(6-3-9)27(15,16,17,18)19/h2-8,20H,1H3,(H,21,22)
InChIKeyILPNTCHRMXARQZ-UHFFFAOYSA-N
MW433.38 g/mol
LogP4.85
Rot. Bonds6

About 2-methoxy-5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfamoyl]benzoic acid

2-methoxy-5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 86786581) has the molecular formula C14H12F5NO5S2 and a molecular weight of 433.38 g/mol. Its IUPAC name is 2-methoxy-5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfamoyl]benzoic acid
PubChem CID86786581
Molecular FormulaC14H12F5NO5S2
Molecular Weight433.38 g/mol
Exact Mass433.01
IUPAC Name2-methoxy-5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(S(F)(F)(F)(F)F)cc2)cc1C(=O)O
InChIInChI=1S/C14H12F5NO5S2/c1-25-13-7-4-10(8-12(13)14(21)22)26(23,24)20-9-2-5-11(6-3-9)27(15,16,17,18)19/h2-8,20H,1H3,(H,21,22)
InChIKeyILPNTCHRMXARQZ-UHFFFAOYSA-N
XLogP4.85
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-4-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 57119574
5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfamoyl]-2-methoxybenzoic acid
CID 100820211
2-ethoxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 56808508
5-[(2-fluorophenyl)sulfamoyl]-2-methoxybenzoic acid
CID 56812258
2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 45475412
2-methoxy-5-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 43323984
5-[(2,5-difluorophenyl)sulfamoyl]-2-methoxybenzoic acid
CID 56812265
2-amino-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 134108932
2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63225957
2-methoxy-5-(piperidin-1-ylsulfamoyl)benzoic acid
CID 83005779
2-methoxy-5-(1H-pyrazol-5-ylsulfamoyl)benzoic acid
CID 61394386
5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
CID 97032269

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfamoyl]benzoic acid (CID 86786581) is 2-methoxy-5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfamoyl]benzoic acid is COc1ccc(S(=O)(=O)Nc2ccc(S(F)(F)(F)(F)F)cc2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is ILPNTCHRMXARQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5NO5S2/c1-25-13-7-4-10(8-12(13)14(21)22)26(23,24)20-9-2-5-11(6-3-9)27(15,16,17,18)19/h2-8,20H,1H3,(H,21,22).
What are the key properties of 2-methoxy-5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfamoyl]benzoic acid?
2-methoxy-5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 433.38 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 86786581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).