2-(2-hydroxyethoxy)ethyl 4-[(2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate

C16H16Cl2O7S2 — CID 153027272

IUPAC2-(2-hydroxyethoxy)ethyl 4-[(2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate
SMILESO=C(OCCOCCO)c1ccc(CS(=O)(=O)c2cc(Cl)sc2Cl)cc1O
InChIInChI=1S/C16H16Cl2O7S2/c17-14-8-13(15(18)26-14)27(22,23)9-10-1-2-11(12(20)7-10)16(21)25-6-5-24-4-3-19/h1-2,7-8,19-20H,3-6,9H2
InChIKeyVDCMRYOSZDKURU-UHFFFAOYSA-N
MW455.34 g/mol
LogP2.90
Rot. Bonds9

About 2-(2-hydroxyethoxy)ethyl 4-[(2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate

2-(2-hydroxyethoxy)ethyl 4-[(2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate (PubChem CID 153027272) has the molecular formula C16H16Cl2O7S2 and a molecular weight of 455.34 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 4-[(2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl 4-[(2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate
PubChem CID153027272
Molecular FormulaC16H16Cl2O7S2
Molecular Weight455.34 g/mol
Exact Mass453.97
IUPAC Name2-(2-hydroxyethoxy)ethyl 4-[(2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate
SMILESO=C(OCCOCCO)c1ccc(CS(=O)(=O)c2cc(Cl)sc2Cl)cc1O
InChIInChI=1S/C16H16Cl2O7S2/c17-14-8-13(15(18)26-14)27(22,23)9-10-1-2-11(12(20)7-10)16(21)25-6-5-24-4-3-19/h1-2,7-8,19-20H,3-6,9H2
InChIKeyVDCMRYOSZDKURU-UHFFFAOYSA-N
XLogP2.90
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl 4-[(2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl 4-[(2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate (CID 153027272) is 2-(2-hydroxyethoxy)ethyl 4-[(2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl 4-[(2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl 4-[(2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate is O=C(OCCOCCO)c1ccc(CS(=O)(=O)c2cc(Cl)sc2Cl)cc1O.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 4-[(2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate?
The InChIKey is VDCMRYOSZDKURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2O7S2/c17-14-8-13(15(18)26-14)27(22,23)9-10-1-2-11(12(20)7-10)16(21)25-6-5-24-4-3-19/h1-2,7-8,19-20H,3-6,9H2.
What are the key properties of 2-(2-hydroxyethoxy)ethyl 4-[(2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate?
2-(2-hydroxyethoxy)ethyl 4-[(2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate has a molecular weight of 455.34 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl 4-[(2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate is sourced from PubChem (CID 153027272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).