(2,2-dimethyl-3H-1-benzofuran-7-yl) thiophene-2-sulfonate

C14H14O4S2 — CID 26948956

IUPAC(2,2-dimethyl-3H-1-benzofuran-7-yl) thiophene-2-sulfonate
SMILESCC1(C)Cc2cccc(OS(=O)(=O)c3cccs3)c2O1
InChIInChI=1S/C14H14O4S2/c1-14(2)9-10-5-3-6-11(13(10)17-14)18-20(15,16)12-7-4-8-19-12/h3-8H,9H2,1-2H3
InChIKeyXTTLSLLMTQVBPL-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.23
Rot. Bonds3

About (2,2-dimethyl-3H-1-benzofuran-7-yl) thiophene-2-sulfonate

(2,2-dimethyl-3H-1-benzofuran-7-yl) thiophene-2-sulfonate (PubChem CID 26948956) has the molecular formula C14H14O4S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-7-yl) thiophene-2-sulfonate.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1-benzofuran-7-yl) thiophene-2-sulfonate
PubChem CID26948956
Molecular FormulaC14H14O4S2
Molecular Weight310.40 g/mol
Exact Mass310.03
IUPAC Name(2,2-dimethyl-3H-1-benzofuran-7-yl) thiophene-2-sulfonate
SMILESCC1(C)Cc2cccc(OS(=O)(=O)c3cccs3)c2O1
InChIInChI=1S/C14H14O4S2/c1-14(2)9-10-5-3-6-11(13(10)17-14)18-20(15,16)12-7-4-8-19-12/h3-8H,9H2,1-2H3
InChIKeyXTTLSLLMTQVBPL-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-chlorobenzenesulfonate
CID 26948972
(2,2-dimethyl-3H-1-benzofuran-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate
CID 26948982
(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-nitrobenzenesulfonate
CID 26948958
2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran
CID 54215280
2,2-dimethyl-7-propoxy-3H-1-benzofuran
CID 54001928
methyl thiophene-2-sulfonate
CID 56986285
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 90610605
(2,2-dimethyl-3H-1-benzofuran-7-yl) 4-bromobenzoate
CID 2402597
(2-morpholin-4-ylphenyl) thiophene-2-sulfonate
CID 2813111
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate
CID 13037458
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
CID 90632576
7,27-bis[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-16,18-dimethyl-6,8,15,19,26,28-hexaoxa-7,27-diphosphaoctacyclo[31.3.1.113,16.118,21.05,36.09,14.020,25.029,34]nonatriaconta-1(36),2,4,9,11,13,20,22,24,29,31,33-dodecaen-35-one
CID 89185109

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) thiophene-2-sulfonate?
The IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) thiophene-2-sulfonate (CID 26948956) is (2,2-dimethyl-3H-1-benzofuran-7-yl) thiophene-2-sulfonate.
What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-7-yl) thiophene-2-sulfonate?
The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-7-yl) thiophene-2-sulfonate is CC1(C)Cc2cccc(OS(=O)(=O)c3cccs3)c2O1.
What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-7-yl) thiophene-2-sulfonate?
The InChIKey is XTTLSLLMTQVBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S2/c1-14(2)9-10-5-3-6-11(13(10)17-14)18-20(15,16)12-7-4-8-19-12/h3-8H,9H2,1-2H3.
What are the key properties of (2,2-dimethyl-3H-1-benzofuran-7-yl) thiophene-2-sulfonate?
(2,2-dimethyl-3H-1-benzofuran-7-yl) thiophene-2-sulfonate has a molecular weight of 310.40 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1-benzofuran-7-yl) thiophene-2-sulfonate is sourced from PubChem (CID 26948956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).