5-chloro-3-[(4-fluorophenyl)methyl-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]sulfamoyl]-2-hydroxybenzoic acid

C28H20ClF4NO6S — CID 58531333

IUPAC5-chloro-3-[(4-fluorophenyl)methyl-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]sulfamoyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c1O
InChIInChI=1S/C28H20ClF4NO6S/c29-20-13-24(27(36)37)26(35)25(14-20)41(38,39)34(15-17-1-7-21(30)8-2-17)16-18-3-9-22(10-4-18)40-23-11-5-19(6-12-23)28(31,32)33/h1-14,35H,15-16H2,(H,36,37)
InChIKeyKRPPGQIEOIICRK-UHFFFAOYSA-N
MW609.98 g/mol
LogP7.09
Rot. Bonds9

About 5-chloro-3-[(4-fluorophenyl)methyl-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]sulfamoyl]-2-hydroxybenzoic acid

5-chloro-3-[(4-fluorophenyl)methyl-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]sulfamoyl]-2-hydroxybenzoic acid (PubChem CID 58531333) has the molecular formula C28H20ClF4NO6S and a molecular weight of 609.98 g/mol. Its IUPAC name is 5-chloro-3-[(4-fluorophenyl)methyl-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]sulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-chloro-3-[(4-fluorophenyl)methyl-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]sulfamoyl]-2-hydroxybenzoic acid
PubChem CID58531333
Molecular FormulaC28H20ClF4NO6S
Molecular Weight609.98 g/mol
Exact Mass609.06
IUPAC Name5-chloro-3-[(4-fluorophenyl)methyl-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]sulfamoyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c1O
InChIInChI=1S/C28H20ClF4NO6S/c29-20-13-24(27(36)37)26(35)25(14-20)41(38,39)34(15-17-1-7-21(30)8-2-17)16-18-3-9-22(10-4-18)40-23-11-5-19(6-12-23)28(31,32)33/h1-14,35H,15-16H2,(H,36,37)
InChIKeyKRPPGQIEOIICRK-UHFFFAOYSA-N
XLogP7.09
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.98
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(4-fluorophenyl)methyl-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]sulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-chloro-3-[(4-fluorophenyl)methyl-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]sulfamoyl]-2-hydroxybenzoic acid (CID 58531333) is 5-chloro-3-[(4-fluorophenyl)methyl-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]sulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-chloro-3-[(4-fluorophenyl)methyl-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]sulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-chloro-3-[(4-fluorophenyl)methyl-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]sulfamoyl]-2-hydroxybenzoic acid is O=C(O)c1cc(Cl)cc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c1O.
What is the InChIKey of 5-chloro-3-[(4-fluorophenyl)methyl-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]sulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is KRPPGQIEOIICRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF4NO6S/c29-20-13-24(27(36)37)26(35)25(14-20)41(38,39)34(15-17-1-7-21(30)8-2-17)16-18-3-9-22(10-4-18)40-23-11-5-19(6-12-23)28(31,32)33/h1-14,35H,15-16H2,(H,36,37).
What are the key properties of 5-chloro-3-[(4-fluorophenyl)methyl-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]sulfamoyl]-2-hydroxybenzoic acid?
5-chloro-3-[(4-fluorophenyl)methyl-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]sulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 609.98 g/mol, XLogP of 7.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(4-fluorophenyl)methyl-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]sulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 58531333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).