3,3-dimethyl-2H-1-benzofuran;ethanesulfonic acid

C12H18O4S — CID 158235546

IUPAC3,3-dimethyl-2H-1-benzofuran;ethanesulfonic acid
SMILESCC1(C)COc2ccccc21.CCS(=O)(=O)O
InChIInChI=1S/C10H12O.C2H6O3S/c1-10(2)7-11-9-6-4-3-5-8(9)10;1-2-6(3,4)5/h3-6H,7H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyGEXKBCDYQARGEK-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.25
Rot. Bonds1

About 3,3-dimethyl-2H-1-benzofuran;ethanesulfonic acid

3,3-dimethyl-2H-1-benzofuran;ethanesulfonic acid (PubChem CID 158235546) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3,3-dimethyl-2H-1-benzofuran;ethanesulfonic acid.

Molecular Properties

Compound Name3,3-dimethyl-2H-1-benzofuran;ethanesulfonic acid
PubChem CID158235546
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name3,3-dimethyl-2H-1-benzofuran;ethanesulfonic acid
SMILESCC1(C)COc2ccccc21.CCS(=O)(=O)O
InChIInChI=1S/C10H12O.C2H6O3S/c1-10(2)7-11-9-6-4-3-5-8(9)10;1-2-6(3,4)5/h3-6H,7H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyGEXKBCDYQARGEK-UHFFFAOYSA-N
XLogP2.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.25
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

3-ethyl-3-methyl-2H-1-benzofuran
CID 145054107
3-methyl-3-[2-(3-methyl-2H-1-benzofuran-3-yl)ethyl]-2H-1-benzofuran
CID 132561835
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)butane-2-sulfonic acid
CID 154161287
1',1',3',3'-tetramethylspiro[2H-1-benzofuran-3,2'-cyclobutane]
CID 58564359
(1aR,7bS)-1a-methyl-1,2-dihydrocyclopropa[c]chromen-7b-ol
CID 164684749
CID 175667851
CID 175667851
3,3-dibromo-2H-1-benzofuran
CID 70451620
N,3,3-trimethyl-2H-1-benzofuran-6-sulfonamide
CID 125457647
2-(3,3-dimethyl-2H-1-benzofuran-6-yl)acetic acid
CID 151857568
3-methyl-3-prop-2-enyl-2H-1-benzofuran
CID 101045859
4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]cyclohexa-1,3-diene-1-sulfonic acid
CID 151089706
(3R)-3-(2-methoxyphenyl)-2H-1-benzofuran-3-ol
CID 154718242

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2H-1-benzofuran;ethanesulfonic acid?
The IUPAC name of 3,3-dimethyl-2H-1-benzofuran;ethanesulfonic acid (CID 158235546) is 3,3-dimethyl-2H-1-benzofuran;ethanesulfonic acid.
What is the SMILES notation for 3,3-dimethyl-2H-1-benzofuran;ethanesulfonic acid?
The canonical SMILES for 3,3-dimethyl-2H-1-benzofuran;ethanesulfonic acid is CC1(C)COc2ccccc21.CCS(=O)(=O)O.
What is the InChIKey of 3,3-dimethyl-2H-1-benzofuran;ethanesulfonic acid?
The InChIKey is GEXKBCDYQARGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.C2H6O3S/c1-10(2)7-11-9-6-4-3-5-8(9)10;1-2-6(3,4)5/h3-6H,7H2,1-2H3;2H2,1H3,(H,3,4,5).
What are the key properties of 3,3-dimethyl-2H-1-benzofuran;ethanesulfonic acid?
3,3-dimethyl-2H-1-benzofuran;ethanesulfonic acid has a molecular weight of 258.34 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2H-1-benzofuran;ethanesulfonic acid is sourced from PubChem (CID 158235546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).