methyl 5-(2-sulfanylphenyl)thiophene-3-sulfonate

C11H10O3S3 — CID 174748143

IUPACmethyl 5-(2-sulfanylphenyl)thiophene-3-sulfonate
SMILESCOS(=O)(=O)c1csc(-c2ccccc2S)c1
InChIInChI=1S/C11H10O3S3/c1-14-17(12,13)8-6-11(16-7-8)9-4-2-3-5-10(9)15/h2-7,15H,1H3
InChIKeySKMTXDUIELPVIJ-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.04
Rot. Bonds3

About methyl 5-(2-sulfanylphenyl)thiophene-3-sulfonate

methyl 5-(2-sulfanylphenyl)thiophene-3-sulfonate (PubChem CID 174748143) has the molecular formula C11H10O3S3 and a molecular weight of 286.40 g/mol. Its IUPAC name is methyl 5-(2-sulfanylphenyl)thiophene-3-sulfonate.

Molecular Properties

Compound Namemethyl 5-(2-sulfanylphenyl)thiophene-3-sulfonate
PubChem CID174748143
Molecular FormulaC11H10O3S3
Molecular Weight286.40 g/mol
Exact Mass285.98
IUPAC Namemethyl 5-(2-sulfanylphenyl)thiophene-3-sulfonate
SMILESCOS(=O)(=O)c1csc(-c2ccccc2S)c1
InChIInChI=1S/C11H10O3S3/c1-14-17(12,13)8-6-11(16-7-8)9-4-2-3-5-10(9)15/h2-7,15H,1H3
InChIKeySKMTXDUIELPVIJ-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-sulfanylphenyl)thiophene-3-sulfonate?
The IUPAC name of methyl 5-(2-sulfanylphenyl)thiophene-3-sulfonate (CID 174748143) is methyl 5-(2-sulfanylphenyl)thiophene-3-sulfonate.
What is the SMILES notation for methyl 5-(2-sulfanylphenyl)thiophene-3-sulfonate?
The canonical SMILES for methyl 5-(2-sulfanylphenyl)thiophene-3-sulfonate is COS(=O)(=O)c1csc(-c2ccccc2S)c1.
What is the InChIKey of methyl 5-(2-sulfanylphenyl)thiophene-3-sulfonate?
The InChIKey is SKMTXDUIELPVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S3/c1-14-17(12,13)8-6-11(16-7-8)9-4-2-3-5-10(9)15/h2-7,15H,1H3.
What are the key properties of methyl 5-(2-sulfanylphenyl)thiophene-3-sulfonate?
methyl 5-(2-sulfanylphenyl)thiophene-3-sulfonate has a molecular weight of 286.40 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-sulfanylphenyl)thiophene-3-sulfonate is sourced from PubChem (CID 174748143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).