4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]cyclohexa-1,3-diene-1-sulfonic acid

C17H20O4S — CID 151089706

IUPAC4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]cyclohexa-1,3-diene-1-sulfonic acid
SMILESCC1(C)COc2ccc(CC3=CC=C(S(=O)(=O)O)CC3)cc21
InChIInChI=1S/C17H20O4S/c1-17(2)11-21-16-8-5-13(10-15(16)17)9-12-3-6-14(7-4-12)22(18,19)20/h3,5-6,8,10H,4,7,9,11H2,1-2H3,(H,18,19,20)
InChIKeyMLWCIROZBBDSKC-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.39
Rot. Bonds3

About 4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]cyclohexa-1,3-diene-1-sulfonic acid

4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]cyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 151089706) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is 4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]cyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]cyclohexa-1,3-diene-1-sulfonic acid
PubChem CID151089706
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]cyclohexa-1,3-diene-1-sulfonic acid
SMILESCC1(C)COc2ccc(CC3=CC=C(S(=O)(=O)O)CC3)cc21
InChIInChI=1S/C17H20O4S/c1-17(2)11-21-16-8-5-13(10-15(16)17)9-12-3-6-14(7-4-12)22(18,19)20/h3,5-6,8,10H,4,7,9,11H2,1-2H3,(H,18,19,20)
InChIKeyMLWCIROZBBDSKC-UHFFFAOYSA-N
XLogP3.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.39
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-(3,3-dimethyl-2H-1-benzofuran-5-yl)butane-2-sulfonic acid
CID 154161287
2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethanamine
CID 82604219
4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-ethylbutan-1-amine
CID 107294643
3,3-dimethyl-2H-1-benzofuran;ethanesulfonic acid
CID 158235546
4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine
CID 107294634
N,3,3-trimethyl-2H-1-benzofuran-6-sulfonamide
CID 125457647
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one
CID 107293352
3,3-dimethyl-2H-1-benzofuran-5-carbaldehyde
CID 20536180
2-(4-bromophenyl)-1-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethanol
CID 107294093
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one
CID 107293346
5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294244
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]cyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]cyclohexa-1,3-diene-1-sulfonic acid (CID 151089706) is 4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]cyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]cyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]cyclohexa-1,3-diene-1-sulfonic acid is CC1(C)COc2ccc(CC3=CC=C(S(=O)(=O)O)CC3)cc21.
What is the InChIKey of 4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]cyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is MLWCIROZBBDSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S/c1-17(2)11-21-16-8-5-13(10-15(16)17)9-12-3-6-14(7-4-12)22(18,19)20/h3,5-6,8,10H,4,7,9,11H2,1-2H3,(H,18,19,20).
What are the key properties of 4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]cyclohexa-1,3-diene-1-sulfonic acid?
4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]cyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 320.41 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]cyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 151089706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).