ethyl 6-hydroxy-7-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-phenyl-1-benzothiophene-2-carboxylate

C32H28O7S2 — CID 91551423

IUPACethyl 6-hydroxy-7-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-phenyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(-c3ccc(OCCOS(=O)(=O)c4ccc(C)cc4)cc3)c(O)ccc2c1-c1ccccc1
InChIInChI=1S/C32H28O7S2/c1-3-37-32(34)31-28(22-7-5-4-6-8-22)26-17-18-27(33)29(30(26)40-31)23-11-13-24(14-12-23)38-19-20-39-41(35,36)25-15-9-21(2)10-16-25/h4-18,33H,3,19-20H2,1-2H3
InChIKeyVKHDBDCPRDMLGB-UHFFFAOYSA-N
MW588.70 g/mol
LogP7.21
Rot. Bonds10

About ethyl 6-hydroxy-7-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-phenyl-1-benzothiophene-2-carboxylate

ethyl 6-hydroxy-7-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-phenyl-1-benzothiophene-2-carboxylate (PubChem CID 91551423) has the molecular formula C32H28O7S2 and a molecular weight of 588.70 g/mol. Its IUPAC name is ethyl 6-hydroxy-7-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-phenyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-hydroxy-7-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-phenyl-1-benzothiophene-2-carboxylate
PubChem CID91551423
Molecular FormulaC32H28O7S2
Molecular Weight588.70 g/mol
Exact Mass588.13
IUPAC Nameethyl 6-hydroxy-7-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-phenyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(-c3ccc(OCCOS(=O)(=O)c4ccc(C)cc4)cc3)c(O)ccc2c1-c1ccccc1
InChIInChI=1S/C32H28O7S2/c1-3-37-32(34)31-28(22-7-5-4-6-8-22)26-17-18-27(33)29(30(26)40-31)23-11-13-24(14-12-23)38-19-20-39-41(35,36)25-15-9-21(2)10-16-25/h4-18,33H,3,19-20H2,1-2H3
InChIKeyVKHDBDCPRDMLGB-UHFFFAOYSA-N
XLogP7.21
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 177266310
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
ethyl 2-[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]acetate
CID 170705288
ethyl 4-methyl-5-pyridin-2-yl-3-(4-sulfamoylphenyl)thiophene-2-carboxylate
CID 172762564
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 166148498
tert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate
CID 124597074
2-amino-3-[2-iodo-5-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoic acid
CID 90266326
2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 100930715
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763
diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate
CID 134386122
methyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate
CID 175761506
ethyl 4,5,6,7-tetrakis(4-methylphenyl)-1-benzothiophene-2-carboxylate
CID 11124615

Frequently Asked Questions

What is the IUPAC name of ethyl 6-hydroxy-7-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-phenyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 6-hydroxy-7-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-phenyl-1-benzothiophene-2-carboxylate (CID 91551423) is ethyl 6-hydroxy-7-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-phenyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 6-hydroxy-7-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-phenyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 6-hydroxy-7-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-phenyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2c(-c3ccc(OCCOS(=O)(=O)c4ccc(C)cc4)cc3)c(O)ccc2c1-c1ccccc1.
What is the InChIKey of ethyl 6-hydroxy-7-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-phenyl-1-benzothiophene-2-carboxylate?
The InChIKey is VKHDBDCPRDMLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O7S2/c1-3-37-32(34)31-28(22-7-5-4-6-8-22)26-17-18-27(33)29(30(26)40-31)23-11-13-24(14-12-23)38-19-20-39-41(35,36)25-15-9-21(2)10-16-25/h4-18,33H,3,19-20H2,1-2H3.
What are the key properties of ethyl 6-hydroxy-7-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-phenyl-1-benzothiophene-2-carboxylate?
ethyl 6-hydroxy-7-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-phenyl-1-benzothiophene-2-carboxylate has a molecular weight of 588.70 g/mol, XLogP of 7.21, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxy-7-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-phenyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 91551423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).