methyl 3-thiophen-2-ylbenzenesulfonate

C11H10O3S2 — CID 174847423

IUPACmethyl 3-thiophen-2-ylbenzenesulfonate
SMILESCOS(=O)(=O)c1cccc(-c2cccs2)c1
InChIInChI=1S/C11H10O3S2/c1-14-16(12,13)10-5-2-4-9(8-10)11-6-3-7-15-11/h2-8H,1H3
InChIKeyZACGMJOFRUSVJO-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.75
Rot. Bonds3

About methyl 3-thiophen-2-ylbenzenesulfonate

methyl 3-thiophen-2-ylbenzenesulfonate (PubChem CID 174847423) has the molecular formula C11H10O3S2 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 3-thiophen-2-ylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 3-thiophen-2-ylbenzenesulfonate
PubChem CID174847423
Molecular FormulaC11H10O3S2
Molecular Weight254.33 g/mol
Exact Mass254.01
IUPAC Namemethyl 3-thiophen-2-ylbenzenesulfonate
SMILESCOS(=O)(=O)c1cccc(-c2cccs2)c1
InChIInChI=1S/C11H10O3S2/c1-14-16(12,13)10-5-2-4-9(8-10)11-6-3-7-15-11/h2-8H,1H3
InChIKeyZACGMJOFRUSVJO-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylsulfonylphenyl)thiophene
CID 141164326
methyl thiophene-2-sulfonate
CID 56986285
ethane;2-(3-methylphenyl)thiophene
CID 143181554
2-(3-fluorophenyl)thiophene
CID 22486407
2-(3-propan-2-ylphenyl)thiophene
CID 57011596
2-[3-(4-tert-butylphenyl)phenyl]thiophene
CID 174720161
ethyl 3-thiophen-2-ylbenzoate
CID 162653930
2-[3-(3,5-dithiophen-2-ylphenyl)-5-thiophen-2-ylphenyl]thiophene
CID 25194793
2,6-dithiophen-2-ylanthracene-9,10-dione
CID 11079243
N-fluoro-4-thiophen-2-ylbenzenesulfonamide
CID 87730443
2-[3-(trifluoromethoxy)phenyl]thiophene
CID 69382382
6-methoxy-N-(2-methyl-5-thiophen-2-ylphenyl)pyridazine-4-sulfonamide
CID 67283461

Frequently Asked Questions

What is the IUPAC name of methyl 3-thiophen-2-ylbenzenesulfonate?
The IUPAC name of methyl 3-thiophen-2-ylbenzenesulfonate (CID 174847423) is methyl 3-thiophen-2-ylbenzenesulfonate.
What is the SMILES notation for methyl 3-thiophen-2-ylbenzenesulfonate?
The canonical SMILES for methyl 3-thiophen-2-ylbenzenesulfonate is COS(=O)(=O)c1cccc(-c2cccs2)c1.
What is the InChIKey of methyl 3-thiophen-2-ylbenzenesulfonate?
The InChIKey is ZACGMJOFRUSVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S2/c1-14-16(12,13)10-5-2-4-9(8-10)11-6-3-7-15-11/h2-8H,1H3.
What are the key properties of methyl 3-thiophen-2-ylbenzenesulfonate?
methyl 3-thiophen-2-ylbenzenesulfonate has a molecular weight of 254.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-thiophen-2-ylbenzenesulfonate is sourced from PubChem (CID 174847423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).