10-(1-benzofuran-3-yl)decane-1-sulfonic acid

C18H26O4S — CID 18415200

IUPAC10-(1-benzofuran-3-yl)decane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCCCCCc1coc2ccccc12
InChIInChI=1S/C18H26O4S/c19-23(20,21)14-10-6-4-2-1-3-5-7-11-16-15-22-18-13-9-8-12-17(16)18/h8-9,12-13,15H,1-7,10-11,14H2,(H,19,20,21)
InChIKeyZESVFZAOAIZMEO-UHFFFAOYSA-N
MW338.47 g/mol
LogP4.98
Rot. Bonds11

About 10-(1-benzofuran-3-yl)decane-1-sulfonic acid

10-(1-benzofuran-3-yl)decane-1-sulfonic acid (PubChem CID 18415200) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is 10-(1-benzofuran-3-yl)decane-1-sulfonic acid.

Molecular Properties

Compound Name10-(1-benzofuran-3-yl)decane-1-sulfonic acid
PubChem CID18415200
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Name10-(1-benzofuran-3-yl)decane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCCCCCc1coc2ccccc12
InChIInChI=1S/C18H26O4S/c19-23(20,21)14-10-6-4-2-1-3-5-7-11-16-15-22-18-13-9-8-12-17(16)18/h8-9,12-13,15H,1-7,10-11,14H2,(H,19,20,21)
InChIKeyZESVFZAOAIZMEO-UHFFFAOYSA-N
XLogP4.98
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
1-benzofuran-3-ylmethanesulfonic acid
CID 18415250
10-(1-benzofuran-3-yl)decan-1-amine
CID 152675893
3-(6-methoxyhexyl)-1-benzofuran
CID 67274703
3-(1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid
CID 86752737
4-(1-benzofuran-3-yl)butanehydrazide
CID 116843663
2-amino-6-(1-benzofuran-3-yl)hexanoic acid
CID 112518542
2-(12-sulfododecyl)benzenesulfonic acid
CID 170699177
5-(1-benzofuran-3-yl)-N-methylpentanehydrazide
CID 116845280
10-phenyldecane-1-sulfonic acid
CID 58984189
2-[2-(1-benzofuran-3-yl)ethylamino]acetic acid
CID 83641419
S-ethyl 2-(1-benzofuran-3-yl)ethanethioate
CID 91620594

Frequently Asked Questions

What is the IUPAC name of 10-(1-benzofuran-3-yl)decane-1-sulfonic acid?
The IUPAC name of 10-(1-benzofuran-3-yl)decane-1-sulfonic acid (CID 18415200) is 10-(1-benzofuran-3-yl)decane-1-sulfonic acid.
What is the SMILES notation for 10-(1-benzofuran-3-yl)decane-1-sulfonic acid?
The canonical SMILES for 10-(1-benzofuran-3-yl)decane-1-sulfonic acid is O=S(=O)(O)CCCCCCCCCCc1coc2ccccc12.
What is the InChIKey of 10-(1-benzofuran-3-yl)decane-1-sulfonic acid?
The InChIKey is ZESVFZAOAIZMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4S/c19-23(20,21)14-10-6-4-2-1-3-5-7-11-16-15-22-18-13-9-8-12-17(16)18/h8-9,12-13,15H,1-7,10-11,14H2,(H,19,20,21).
What are the key properties of 10-(1-benzofuran-3-yl)decane-1-sulfonic acid?
10-(1-benzofuran-3-yl)decane-1-sulfonic acid has a molecular weight of 338.47 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1-benzofuran-3-yl)decane-1-sulfonic acid is sourced from PubChem (CID 18415200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).