1-(1-benzofuran-2-ylmethyl)-4-methylcyclohex-2-ene-1-sulfonic acid

C16H18O4S — CID 87662319

IUPAC1-(1-benzofuran-2-ylmethyl)-4-methylcyclohex-2-ene-1-sulfonic acid
SMILESCC1C=CC(Cc2cc3ccccc3o2)(S(=O)(=O)O)CC1
InChIInChI=1S/C16H18O4S/c1-12-6-8-16(9-7-12,21(17,18)19)11-14-10-13-4-2-3-5-15(13)20-14/h2-6,8,10,12H,7,9,11H2,1H3,(H,17,18,19)
InChIKeyXPWYYHVOAIBFEM-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.59
Rot. Bonds3

About 1-(1-benzofuran-2-ylmethyl)-4-methylcyclohex-2-ene-1-sulfonic acid

1-(1-benzofuran-2-ylmethyl)-4-methylcyclohex-2-ene-1-sulfonic acid (PubChem CID 87662319) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-4-methylcyclohex-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-4-methylcyclohex-2-ene-1-sulfonic acid
PubChem CID87662319
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name1-(1-benzofuran-2-ylmethyl)-4-methylcyclohex-2-ene-1-sulfonic acid
SMILESCC1C=CC(Cc2cc3ccccc3o2)(S(=O)(=O)O)CC1
InChIInChI=1S/C16H18O4S/c1-12-6-8-16(9-7-12,21(17,18)19)11-14-10-13-4-2-3-5-15(13)20-14/h2-6,8,10,12H,7,9,11H2,1H3,(H,17,18,19)
InChIKeyXPWYYHVOAIBFEM-UHFFFAOYSA-N
XLogP3.59
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-4-methylcyclohex-2-ene-1-sulfonic acid?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-4-methylcyclohex-2-ene-1-sulfonic acid (CID 87662319) is 1-(1-benzofuran-2-ylmethyl)-4-methylcyclohex-2-ene-1-sulfonic acid.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-4-methylcyclohex-2-ene-1-sulfonic acid?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-4-methylcyclohex-2-ene-1-sulfonic acid is CC1C=CC(Cc2cc3ccccc3o2)(S(=O)(=O)O)CC1.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-4-methylcyclohex-2-ene-1-sulfonic acid?
The InChIKey is XPWYYHVOAIBFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-12-6-8-16(9-7-12,21(17,18)19)11-14-10-13-4-2-3-5-15(13)20-14/h2-6,8,10,12H,7,9,11H2,1H3,(H,17,18,19).
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-4-methylcyclohex-2-ene-1-sulfonic acid?
1-(1-benzofuran-2-ylmethyl)-4-methylcyclohex-2-ene-1-sulfonic acid has a molecular weight of 306.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-4-methylcyclohex-2-ene-1-sulfonic acid is sourced from PubChem (CID 87662319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).