[3-(3-hydroxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate

C14H15ClO5S2 — CID 140999466

IUPAC[3-(3-hydroxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate
SMILESCc1cc(OCCCO)cc(OS(=O)(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C14H15ClO5S2/c1-10-7-11(19-6-2-5-16)9-12(8-10)20-22(17,18)14-4-3-13(15)21-14/h3-4,7-9,16H,2,5-6H2,1H3
InChIKeyMRCZEOLKTATJBN-UHFFFAOYSA-N
MW362.86 g/mol
LogP3.24
Rot. Bonds7

About [3-(3-hydroxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate

[3-(3-hydroxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate (PubChem CID 140999466) has the molecular formula C14H15ClO5S2 and a molecular weight of 362.86 g/mol. Its IUPAC name is [3-(3-hydroxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate.

Molecular Properties

Compound Name[3-(3-hydroxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate
PubChem CID140999466
Molecular FormulaC14H15ClO5S2
Molecular Weight362.86 g/mol
Exact Mass362.00
IUPAC Name[3-(3-hydroxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate
SMILESCc1cc(OCCCO)cc(OS(=O)(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C14H15ClO5S2/c1-10-7-11(19-6-2-5-16)9-12(8-10)20-22(17,18)14-4-3-13(15)21-14/h3-4,7-9,16H,2,5-6H2,1H3
InChIKeyMRCZEOLKTATJBN-UHFFFAOYSA-N
XLogP3.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate?
The IUPAC name of [3-(3-hydroxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate (CID 140999466) is [3-(3-hydroxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate.
What is the SMILES notation for [3-(3-hydroxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate?
The canonical SMILES for [3-(3-hydroxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate is Cc1cc(OCCCO)cc(OS(=O)(=O)c2ccc(Cl)s2)c1.
What is the InChIKey of [3-(3-hydroxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate?
The InChIKey is MRCZEOLKTATJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO5S2/c1-10-7-11(19-6-2-5-16)9-12(8-10)20-22(17,18)14-4-3-13(15)21-14/h3-4,7-9,16H,2,5-6H2,1H3.
What are the key properties of [3-(3-hydroxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate?
[3-(3-hydroxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate has a molecular weight of 362.86 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate is sourced from PubChem (CID 140999466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).