2-fluorobenzenesulfonamide;phenylmethanol;2-phenylmethoxybenzenesulfonamide

C26H27FN2O6S2 — CID 159036751

IUPAC2-fluorobenzenesulfonamide;phenylmethanol;2-phenylmethoxybenzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1F.NS(=O)(=O)c1ccccc1OCc1ccccc1.OCc1ccccc1
InChIInChI=1S/C13H13NO3S.C7H8O.C6H6FNO2S/c14-18(15,16)13-9-5-4-8-12(13)17-10-11-6-2-1-3-7-11;8-6-7-4-2-1-3-5-7;7-5-3-1-2-4-6(5)11(8,9)10/h1-9H,10H2,(H2,14,15,16);1-5,8H,6H2;1-4H,(H2,8,9,10)
InChIKeyJVNYZEODCHFOCD-UHFFFAOYSA-N
MW546.64 g/mol
LogP3.57
Rot. Bonds6

About 2-fluorobenzenesulfonamide;phenylmethanol;2-phenylmethoxybenzenesulfonamide

2-fluorobenzenesulfonamide;phenylmethanol;2-phenylmethoxybenzenesulfonamide (PubChem CID 159036751) has the molecular formula C26H27FN2O6S2 and a molecular weight of 546.64 g/mol. Its IUPAC name is 2-fluorobenzenesulfonamide;phenylmethanol;2-phenylmethoxybenzenesulfonamide.

Molecular Properties

Compound Name2-fluorobenzenesulfonamide;phenylmethanol;2-phenylmethoxybenzenesulfonamide
PubChem CID159036751
Molecular FormulaC26H27FN2O6S2
Molecular Weight546.64 g/mol
Exact Mass546.13
IUPAC Name2-fluorobenzenesulfonamide;phenylmethanol;2-phenylmethoxybenzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1F.NS(=O)(=O)c1ccccc1OCc1ccccc1.OCc1ccccc1
InChIInChI=1S/C13H13NO3S.C7H8O.C6H6FNO2S/c14-18(15,16)13-9-5-4-8-12(13)17-10-11-6-2-1-3-7-11;8-6-7-4-2-1-3-5-7;7-5-3-1-2-4-6(5)11(8,9)10/h1-9H,10H2,(H2,14,15,16);1-5,8H,6H2;1-4H,(H2,8,9,10)
InChIKeyJVNYZEODCHFOCD-UHFFFAOYSA-N
XLogP3.57
TPSA149.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.64
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluorobenzenesulfonamide;phenylmethanol;2-phenylmethoxybenzenesulfonamide?
The IUPAC name of 2-fluorobenzenesulfonamide;phenylmethanol;2-phenylmethoxybenzenesulfonamide (CID 159036751) is 2-fluorobenzenesulfonamide;phenylmethanol;2-phenylmethoxybenzenesulfonamide.
What is the SMILES notation for 2-fluorobenzenesulfonamide;phenylmethanol;2-phenylmethoxybenzenesulfonamide?
The canonical SMILES for 2-fluorobenzenesulfonamide;phenylmethanol;2-phenylmethoxybenzenesulfonamide is NS(=O)(=O)c1ccccc1F.NS(=O)(=O)c1ccccc1OCc1ccccc1.OCc1ccccc1.
What is the InChIKey of 2-fluorobenzenesulfonamide;phenylmethanol;2-phenylmethoxybenzenesulfonamide?
The InChIKey is JVNYZEODCHFOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S.C7H8O.C6H6FNO2S/c14-18(15,16)13-9-5-4-8-12(13)17-10-11-6-2-1-3-7-11;8-6-7-4-2-1-3-5-7;7-5-3-1-2-4-6(5)11(8,9)10/h1-9H,10H2,(H2,14,15,16);1-5,8H,6H2;1-4H,(H2,8,9,10).
What are the key properties of 2-fluorobenzenesulfonamide;phenylmethanol;2-phenylmethoxybenzenesulfonamide?
2-fluorobenzenesulfonamide;phenylmethanol;2-phenylmethoxybenzenesulfonamide has a molecular weight of 546.64 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorobenzenesulfonamide;phenylmethanol;2-phenylmethoxybenzenesulfonamide is sourced from PubChem (CID 159036751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).