2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]benzoic acid

C20H24FNO5S — CID 169311824

IUPAC2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]benzoic acid
SMILESCCCCCCCOc1ccc(S(=O)(=O)Nc2cccc(F)c2C(=O)O)cc1
InChIInChI=1S/C20H24FNO5S/c1-2-3-4-5-6-14-27-15-10-12-16(13-11-15)28(25,26)22-18-9-7-8-17(21)19(18)20(23)24/h7-13,22H,2-6,14H2,1H3,(H,23,24)
InChIKeyUXRNIVDWIUPPPP-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.67
Rot. Bonds11

About 2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]benzoic acid

2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]benzoic acid (PubChem CID 169311824) has the molecular formula C20H24FNO5S and a molecular weight of 409.48 g/mol. Its IUPAC name is 2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]benzoic acid
PubChem CID169311824
Molecular FormulaC20H24FNO5S
Molecular Weight409.48 g/mol
Exact Mass409.14
IUPAC Name2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]benzoic acid
SMILESCCCCCCCOc1ccc(S(=O)(=O)Nc2cccc(F)c2C(=O)O)cc1
InChIInChI=1S/C20H24FNO5S/c1-2-3-4-5-6-14-27-15-10-12-16(13-11-15)28(25,26)22-18-9-7-8-17(21)19(18)20(23)24/h7-13,22H,2-6,14H2,1H3,(H,23,24)
InChIKeyUXRNIVDWIUPPPP-UHFFFAOYSA-N
XLogP4.67
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]benzoic acid (CID 169311824) is 2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]benzoic acid is CCCCCCCOc1ccc(S(=O)(=O)Nc2cccc(F)c2C(=O)O)cc1.
What is the InChIKey of 2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is UXRNIVDWIUPPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO5S/c1-2-3-4-5-6-14-27-15-10-12-16(13-11-15)28(25,26)22-18-9-7-8-17(21)19(18)20(23)24/h7-13,22H,2-6,14H2,1H3,(H,23,24).
What are the key properties of 2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]benzoic acid?
2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 409.48 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 169311824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).