2-[3-fluoro-5-(2-phenylethyl)phenyl]-3-sulfamoylbenzenesulfonic acid

C20H18FNO5S2 — CID 174559040

IUPAC2-[3-fluoro-5-(2-phenylethyl)phenyl]-3-sulfamoylbenzenesulfonic acid
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)O)c1-c1cc(F)cc(CCc2ccccc2)c1
InChIInChI=1S/C20H18FNO5S2/c21-17-12-15(10-9-14-5-2-1-3-6-14)11-16(13-17)20-18(28(22,23)24)7-4-8-19(20)29(25,26)27/h1-8,11-13H,9-10H2,(H2,22,23,24)(H,25,26,27)
InChIKeyTVILYWQCRGTJSS-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.17
Rot. Bonds6

About 2-[3-fluoro-5-(2-phenylethyl)phenyl]-3-sulfamoylbenzenesulfonic acid

2-[3-fluoro-5-(2-phenylethyl)phenyl]-3-sulfamoylbenzenesulfonic acid (PubChem CID 174559040) has the molecular formula C20H18FNO5S2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[3-fluoro-5-(2-phenylethyl)phenyl]-3-sulfamoylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[3-fluoro-5-(2-phenylethyl)phenyl]-3-sulfamoylbenzenesulfonic acid
PubChem CID174559040
Molecular FormulaC20H18FNO5S2
Molecular Weight435.50 g/mol
Exact Mass435.06
IUPAC Name2-[3-fluoro-5-(2-phenylethyl)phenyl]-3-sulfamoylbenzenesulfonic acid
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)O)c1-c1cc(F)cc(CCc2ccccc2)c1
InChIInChI=1S/C20H18FNO5S2/c21-17-12-15(10-9-14-5-2-1-3-6-14)11-16(13-17)20-18(28(22,23)24)7-4-8-19(20)29(25,26)27/h1-8,11-13H,9-10H2,(H2,22,23,24)(H,25,26,27)
InChIKeyTVILYWQCRGTJSS-UHFFFAOYSA-N
XLogP3.17
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluoro-5-iodophenyl)-3-sulfamoylbenzenesulfonic acid
CID 151058516
2-(3-fluoro-4-hydroxyphenyl)-3-sulfamoylbenzenesulfonic acid
CID 151195797
2-(3-bromo-4-fluorophenyl)-3-sulfamoylbenzenesulfonic acid
CID 150494548
1,3-difluoro-5-(2-phenylethyl)benzene
CID 90780533
1-fluoro-3-[2-(4-phenylphenyl)ethyl]benzene
CID 174588625
4-methyl-2-(2-phenylethyl)benzenesulfonic acid
CID 19769457
2,3,5-trifluoro-4-(2-phenylethylsulfanyl)benzenesulfonamide
CID 144609504
2-(3-fluoro-2-propan-2-ylphenyl)-3-sulfamoylbenzenesulfonic acid
CID 150255452
2-phenylethanol;sulfamic acid
CID 67854690
2-(2-bromo-6-fluoro-4-nitrophenyl)-3-sulfamoylbenzenesulfonic acid
CID 151310907
benzene;2-fluorobenzenesulfonic acid
CID 174946544
3-chloro-2-phenylbenzenesulfonic acid
CID 54507114

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-(2-phenylethyl)phenyl]-3-sulfamoylbenzenesulfonic acid?
The IUPAC name of 2-[3-fluoro-5-(2-phenylethyl)phenyl]-3-sulfamoylbenzenesulfonic acid (CID 174559040) is 2-[3-fluoro-5-(2-phenylethyl)phenyl]-3-sulfamoylbenzenesulfonic acid.
What is the SMILES notation for 2-[3-fluoro-5-(2-phenylethyl)phenyl]-3-sulfamoylbenzenesulfonic acid?
The canonical SMILES for 2-[3-fluoro-5-(2-phenylethyl)phenyl]-3-sulfamoylbenzenesulfonic acid is NS(=O)(=O)c1cccc(S(=O)(=O)O)c1-c1cc(F)cc(CCc2ccccc2)c1.
What is the InChIKey of 2-[3-fluoro-5-(2-phenylethyl)phenyl]-3-sulfamoylbenzenesulfonic acid?
The InChIKey is TVILYWQCRGTJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO5S2/c21-17-12-15(10-9-14-5-2-1-3-6-14)11-16(13-17)20-18(28(22,23)24)7-4-8-19(20)29(25,26)27/h1-8,11-13H,9-10H2,(H2,22,23,24)(H,25,26,27).
What are the key properties of 2-[3-fluoro-5-(2-phenylethyl)phenyl]-3-sulfamoylbenzenesulfonic acid?
2-[3-fluoro-5-(2-phenylethyl)phenyl]-3-sulfamoylbenzenesulfonic acid has a molecular weight of 435.50 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-(2-phenylethyl)phenyl]-3-sulfamoylbenzenesulfonic acid is sourced from PubChem (CID 174559040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).