2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-methylbutane-2-sulfonic acid

C14H17FO4S — CID 172558037

IUPAC2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-methylbutane-2-sulfonic acid
SMILESCc1c(C(C)(C(C)C)S(=O)(=O)O)oc2ccc(F)cc12
InChIInChI=1S/C14H17FO4S/c1-8(2)14(4,20(16,17)18)13-9(3)11-7-10(15)5-6-12(11)19-13/h5-8H,1-4H3,(H,16,17,18)
InChIKeyVBCBPERWBWEJDX-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.64
Rot. Bonds3

About 2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-methylbutane-2-sulfonic acid

2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-methylbutane-2-sulfonic acid (PubChem CID 172558037) has the molecular formula C14H17FO4S and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-methylbutane-2-sulfonic acid.

Molecular Properties

Compound Name2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-methylbutane-2-sulfonic acid
PubChem CID172558037
Molecular FormulaC14H17FO4S
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-methylbutane-2-sulfonic acid
SMILESCc1c(C(C)(C(C)C)S(=O)(=O)O)oc2ccc(F)cc12
InChIInChI=1S/C14H17FO4S/c1-8(2)14(4,20(16,17)18)13-9(3)11-7-10(15)5-6-12(11)19-13/h5-8H,1-4H3,(H,16,17,18)
InChIKeyVBCBPERWBWEJDX-UHFFFAOYSA-N
XLogP3.64
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one
CID 105093299
2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-propan-2-ylamino]acetic acid
CID 60831048
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpentan-1-one
CID 107891205
2-(1-chloro-2-methylpropyl)-5-fluoro-3-methyl-1-benzofuran
CID 66778604
3-ethenyl-6-fluoro-4-methylchromen-2-one
CID 24787267
5-fluoro-N-(1-hydroxypropan-2-yl)-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 115869516
(2,5-difluorophenyl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 112723135
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-one
CID 105112935
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-ol
CID 105110464
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950914
cyclohexyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanol
CID 66777937
2-[(1E)-2-chlorobuta-1,3-dienyl]-5-fluoro-3-methyl-1-benzofuran
CID 167223021

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-methylbutane-2-sulfonic acid?
The IUPAC name of 2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-methylbutane-2-sulfonic acid (CID 172558037) is 2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-methylbutane-2-sulfonic acid.
What is the SMILES notation for 2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-methylbutane-2-sulfonic acid?
The canonical SMILES for 2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-methylbutane-2-sulfonic acid is Cc1c(C(C)(C(C)C)S(=O)(=O)O)oc2ccc(F)cc12.
What is the InChIKey of 2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-methylbutane-2-sulfonic acid?
The InChIKey is VBCBPERWBWEJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4S/c1-8(2)14(4,20(16,17)18)13-9(3)11-7-10(15)5-6-12(11)19-13/h5-8H,1-4H3,(H,16,17,18).
What are the key properties of 2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-methylbutane-2-sulfonic acid?
2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-methylbutane-2-sulfonic acid has a molecular weight of 300.35 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-methylbutane-2-sulfonic acid is sourced from PubChem (CID 172558037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).