1-benzofuran-3-ylmethanesulfonic acid

C9H8O4S — CID 18415250

IUPAC1-benzofuran-3-ylmethanesulfonic acid
SMILESO=S(=O)(O)Cc1coc2ccccc12
InChIInChI=1S/C9H8O4S/c10-14(11,12)6-7-5-13-9-4-2-1-3-8(7)9/h1-5H,6H2,(H,10,11,12)
InChIKeyVKRRXIIHBJZRQP-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.82
Rot. Bonds2

About 1-benzofuran-3-ylmethanesulfonic acid

1-benzofuran-3-ylmethanesulfonic acid (PubChem CID 18415250) has the molecular formula C9H8O4S and a molecular weight of 212.23 g/mol. Its IUPAC name is 1-benzofuran-3-ylmethanesulfonic acid.

Molecular Properties

Compound Name1-benzofuran-3-ylmethanesulfonic acid
PubChem CID18415250
Molecular FormulaC9H8O4S
Molecular Weight212.23 g/mol
Exact Mass212.01
IUPAC Name1-benzofuran-3-ylmethanesulfonic acid
SMILESO=S(=O)(O)Cc1coc2ccccc12
InChIInChI=1S/C9H8O4S/c10-14(11,12)6-7-5-13-9-4-2-1-3-8(7)9/h1-5H,6H2,(H,10,11,12)
InChIKeyVKRRXIIHBJZRQP-UHFFFAOYSA-N
XLogP1.82
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.82
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

4-(1-benzofuran-3-yl)butane-1-sulfonic acid
CID 18415274
10-(1-benzofuran-3-yl)decane-1-sulfonic acid
CID 18415200
1-(1-benzofuran-3-yl)-3-methylbutan-2-one
CID 164836556
3-(naphthalen-1-ylmethyl)-1-benzofuran
CID 132539369
S-ethyl 2-(1-benzofuran-3-yl)ethanethioate
CID 91620594
3-(1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid
CID 86752737
acetyl 2-(1-benzofuran-3-yl)acetate
CID 175154988
2-amino-3-(1-benzofuran-3-yl)propanamide
CID 116850913
(E)-4-(1-benzofuran-3-yl)but-2-enoic acid
CID 116866079
2-[[2-(1-benzofuran-3-yl)acetyl]amino]acetic acid
CID 110466008
4-(1-benzofuran-3-yl)-3-methylbutanoic acid
CID 116926807
1-(1-benzofuran-3-ylmethyl)pyrrole-2,5-dione
CID 71249269

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-3-ylmethanesulfonic acid?
The IUPAC name of 1-benzofuran-3-ylmethanesulfonic acid (CID 18415250) is 1-benzofuran-3-ylmethanesulfonic acid.
What is the SMILES notation for 1-benzofuran-3-ylmethanesulfonic acid?
The canonical SMILES for 1-benzofuran-3-ylmethanesulfonic acid is O=S(=O)(O)Cc1coc2ccccc12.
What is the InChIKey of 1-benzofuran-3-ylmethanesulfonic acid?
The InChIKey is VKRRXIIHBJZRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4S/c10-14(11,12)6-7-5-13-9-4-2-1-3-8(7)9/h1-5H,6H2,(H,10,11,12).
What are the key properties of 1-benzofuran-3-ylmethanesulfonic acid?
1-benzofuran-3-ylmethanesulfonic acid has a molecular weight of 212.23 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-3-ylmethanesulfonic acid is sourced from PubChem (CID 18415250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).