2-(3-fluoro-2-propan-2-ylphenyl)-3-sulfamoylbenzenesulfonic acid

C15H16FNO5S2 — CID 150255452

IUPAC2-(3-fluoro-2-propan-2-ylphenyl)-3-sulfamoylbenzenesulfonic acid
SMILESCC(C)c1c(F)cccc1-c1c(S(N)(=O)=O)cccc1S(=O)(=O)O
InChIInChI=1S/C15H16FNO5S2/c1-9(2)14-10(5-3-6-11(14)16)15-12(23(17,18)19)7-4-8-13(15)24(20,21)22/h3-9H,1-2H3,(H2,17,18,19)(H,20,21,22)
InChIKeyGALQIHYRCBUDFN-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.51
Rot. Bonds4

About 2-(3-fluoro-2-propan-2-ylphenyl)-3-sulfamoylbenzenesulfonic acid

2-(3-fluoro-2-propan-2-ylphenyl)-3-sulfamoylbenzenesulfonic acid (PubChem CID 150255452) has the molecular formula C15H16FNO5S2 and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-(3-fluoro-2-propan-2-ylphenyl)-3-sulfamoylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(3-fluoro-2-propan-2-ylphenyl)-3-sulfamoylbenzenesulfonic acid
PubChem CID150255452
Molecular FormulaC15H16FNO5S2
Molecular Weight373.43 g/mol
Exact Mass373.05
IUPAC Name2-(3-fluoro-2-propan-2-ylphenyl)-3-sulfamoylbenzenesulfonic acid
SMILESCC(C)c1c(F)cccc1-c1c(S(N)(=O)=O)cccc1S(=O)(=O)O
InChIInChI=1S/C15H16FNO5S2/c1-9(2)14-10(5-3-6-11(14)16)15-12(23(17,18)19)7-4-8-13(15)24(20,21)22/h3-9H,1-2H3,(H2,17,18,19)(H,20,21,22)
InChIKeyGALQIHYRCBUDFN-UHFFFAOYSA-N
XLogP2.51
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.51
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-propan-2-ylphenyl)-3-sulfamoylbenzenesulfonic acid?
The IUPAC name of 2-(3-fluoro-2-propan-2-ylphenyl)-3-sulfamoylbenzenesulfonic acid (CID 150255452) is 2-(3-fluoro-2-propan-2-ylphenyl)-3-sulfamoylbenzenesulfonic acid.
What is the SMILES notation for 2-(3-fluoro-2-propan-2-ylphenyl)-3-sulfamoylbenzenesulfonic acid?
The canonical SMILES for 2-(3-fluoro-2-propan-2-ylphenyl)-3-sulfamoylbenzenesulfonic acid is CC(C)c1c(F)cccc1-c1c(S(N)(=O)=O)cccc1S(=O)(=O)O.
What is the InChIKey of 2-(3-fluoro-2-propan-2-ylphenyl)-3-sulfamoylbenzenesulfonic acid?
The InChIKey is GALQIHYRCBUDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO5S2/c1-9(2)14-10(5-3-6-11(14)16)15-12(23(17,18)19)7-4-8-13(15)24(20,21)22/h3-9H,1-2H3,(H2,17,18,19)(H,20,21,22).
What are the key properties of 2-(3-fluoro-2-propan-2-ylphenyl)-3-sulfamoylbenzenesulfonic acid?
2-(3-fluoro-2-propan-2-ylphenyl)-3-sulfamoylbenzenesulfonic acid has a molecular weight of 373.43 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-propan-2-ylphenyl)-3-sulfamoylbenzenesulfonic acid is sourced from PubChem (CID 150255452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).