5-[ethyl-[4-(4-fluorophenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoic acid

C23H22FNO5S2 — CID 87746730

IUPAC5-[ethyl-[4-(4-fluorophenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoic acid
SMILESCCN(Sc1ccc(Oc2ccc(F)cc2)cc1)S(=O)(=O)c1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C23H22FNO5S2/c1-4-25(32(28,29)21-13-15(2)16(3)22(14-21)23(26)27)31-20-11-9-19(10-12-20)30-18-7-5-17(24)6-8-18/h5-14H,4H2,1-3H3,(H,26,27)
InChIKeyIOHHOJIEUYCZEW-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.65
Rot. Bonds8

About 5-[ethyl-[4-(4-fluorophenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoic acid

5-[ethyl-[4-(4-fluorophenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoic acid (PubChem CID 87746730) has the molecular formula C23H22FNO5S2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 5-[ethyl-[4-(4-fluorophenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[ethyl-[4-(4-fluorophenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoic acid
PubChem CID87746730
Molecular FormulaC23H22FNO5S2
Molecular Weight475.56 g/mol
Exact Mass475.09
IUPAC Name5-[ethyl-[4-(4-fluorophenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoic acid
SMILESCCN(Sc1ccc(Oc2ccc(F)cc2)cc1)S(=O)(=O)c1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C23H22FNO5S2/c1-4-25(32(28,29)21-13-15(2)16(3)22(14-21)23(26)27)31-20-11-9-19(10-12-20)30-18-7-5-17(24)6-8-18/h5-14H,4H2,1-3H3,(H,26,27)
InChIKeyIOHHOJIEUYCZEW-UHFFFAOYSA-N
XLogP5.65
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-[4-(4-fluorophenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoic acid?
The IUPAC name of 5-[ethyl-[4-(4-fluorophenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoic acid (CID 87746730) is 5-[ethyl-[4-(4-fluorophenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-[ethyl-[4-(4-fluorophenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-[ethyl-[4-(4-fluorophenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoic acid is CCN(Sc1ccc(Oc2ccc(F)cc2)cc1)S(=O)(=O)c1cc(C)c(C)c(C(=O)O)c1.
What is the InChIKey of 5-[ethyl-[4-(4-fluorophenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoic acid?
The InChIKey is IOHHOJIEUYCZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO5S2/c1-4-25(32(28,29)21-13-15(2)16(3)22(14-21)23(26)27)31-20-11-9-19(10-12-20)30-18-7-5-17(24)6-8-18/h5-14H,4H2,1-3H3,(H,26,27).
What are the key properties of 5-[ethyl-[4-(4-fluorophenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoic acid?
5-[ethyl-[4-(4-fluorophenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoic acid has a molecular weight of 475.56 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl-[4-(4-fluorophenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 87746730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).