2-[5-amino-2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]ethanol

C16H17BFNO5S — CID 58344077

IUPAC2-[5-amino-2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]ethanol
SMILESNc1ccc(S(=O)(=O)Cc2cc3c(cc2F)COB3O)c(CCO)c1
InChIInChI=1S/C16H17BFNO5S/c18-15-7-11-8-24-17(21)14(11)6-12(15)9-25(22,23)16-2-1-13(19)5-10(16)3-4-20/h1-2,5-7,20-21H,3-4,8-9,19H2
InChIKeyBIFYCKHRIBCABG-UHFFFAOYSA-N
MW365.19 g/mol
LogP0.13
Rot. Bonds5

About 2-[5-amino-2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]ethanol

2-[5-amino-2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]ethanol (PubChem CID 58344077) has the molecular formula C16H17BFNO5S and a molecular weight of 365.19 g/mol. Its IUPAC name is 2-[5-amino-2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]ethanol.

Molecular Properties

Compound Name2-[5-amino-2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]ethanol
PubChem CID58344077
Molecular FormulaC16H17BFNO5S
Molecular Weight365.19 g/mol
Exact Mass365.09
IUPAC Name2-[5-amino-2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]ethanol
SMILESNc1ccc(S(=O)(=O)Cc2cc3c(cc2F)COB3O)c(CCO)c1
InChIInChI=1S/C16H17BFNO5S/c18-15-7-11-8-24-17(21)14(11)6-12(15)9-25(22,23)16-2-1-13(19)5-10(16)3-4-20/h1-2,5-7,20-21H,3-4,8-9,19H2
InChIKeyBIFYCKHRIBCABG-UHFFFAOYSA-N
XLogP0.13
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(2-hydroxyethyl)benzenesulfonamide
CID 67174531
6-(benzenesulfonylmethyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 58413852
4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one
CID 58343983
5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 11845752
azane;ethyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate;ethyl 3-[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-(2-oxopropyl)phenyl]propanoate;methanol;methyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate
CID 161381903
4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methylbenzenesulfonamide
CID 67173761
3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]aniline;1-[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propan-2-one
CID 158733361
carbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
CID 123958905
2-fluoro-N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-nitrobenzenesulfonamide
CID 67174946
4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine
CID 159581465
2-(2-benzoylphenyl)-1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 148936944
1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone
CID 162151601

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]ethanol?
The IUPAC name of 2-[5-amino-2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]ethanol (CID 58344077) is 2-[5-amino-2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]ethanol.
What is the SMILES notation for 2-[5-amino-2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]ethanol?
The canonical SMILES for 2-[5-amino-2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]ethanol is Nc1ccc(S(=O)(=O)Cc2cc3c(cc2F)COB3O)c(CCO)c1.
What is the InChIKey of 2-[5-amino-2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]ethanol?
The InChIKey is BIFYCKHRIBCABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BFNO5S/c18-15-7-11-8-24-17(21)14(11)6-12(15)9-25(22,23)16-2-1-13(19)5-10(16)3-4-20/h1-2,5-7,20-21H,3-4,8-9,19H2.
What are the key properties of 2-[5-amino-2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]ethanol?
2-[5-amino-2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]ethanol has a molecular weight of 365.19 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]ethanol is sourced from PubChem (CID 58344077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).