4-(4-hydroxy-3-sulfanyloxybenzoyl)oxybutyl 4-hydroxy-3-methoxybenzoate

C19H20O8S — CID 88883544

IUPAC4-(4-hydroxy-3-sulfanyloxybenzoyl)oxybutyl 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCCCCOC(=O)c2ccc(O)c(OS)c2)ccc1O
InChIInChI=1S/C19H20O8S/c1-24-16-10-12(4-6-14(16)20)18(22)25-8-2-3-9-26-19(23)13-5-7-15(21)17(11-13)27-28/h4-7,10-11,20-21,28H,2-3,8-9H2,1H3
InChIKeyWTIHYPHCEXNZBV-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.12
Rot. Bonds9

About 4-(4-hydroxy-3-sulfanyloxybenzoyl)oxybutyl 4-hydroxy-3-methoxybenzoate

4-(4-hydroxy-3-sulfanyloxybenzoyl)oxybutyl 4-hydroxy-3-methoxybenzoate (PubChem CID 88883544) has the molecular formula C19H20O8S and a molecular weight of 408.43 g/mol. Its IUPAC name is 4-(4-hydroxy-3-sulfanyloxybenzoyl)oxybutyl 4-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name4-(4-hydroxy-3-sulfanyloxybenzoyl)oxybutyl 4-hydroxy-3-methoxybenzoate
PubChem CID88883544
Molecular FormulaC19H20O8S
Molecular Weight408.43 g/mol
Exact Mass408.09
IUPAC Name4-(4-hydroxy-3-sulfanyloxybenzoyl)oxybutyl 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCCCCOC(=O)c2ccc(O)c(OS)c2)ccc1O
InChIInChI=1S/C19H20O8S/c1-24-16-10-12(4-6-14(16)20)18(22)25-8-2-3-9-26-19(23)13-5-7-15(21)17(11-13)27-28/h4-7,10-11,20-21,28H,2-3,8-9H2,1H3
InChIKeyWTIHYPHCEXNZBV-UHFFFAOYSA-N
XLogP3.12
TPSA111.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
3-phenylpropyl 4-hydroxy-3-methoxybenzoate
CID 11977890
3-(diethylamino)propyl 4-hydroxy-3-methoxybenzoate
CID 2248948
2-(4-hydroxy-3-methoxybenzoyl)oxyacetic acid
CID 134285063
ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid
CID 162180996
hexyl 3-hydroxy-4-methoxybenzoate
CID 3035997
butyl 3-hydroxy-4-methoxybenzoate
CID 79556295
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
decyl 3,4-dihydroxybenzoate
CID 10063047
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3-sulfanyloxybenzoyl)oxybutyl 4-hydroxy-3-methoxybenzoate?
The IUPAC name of 4-(4-hydroxy-3-sulfanyloxybenzoyl)oxybutyl 4-hydroxy-3-methoxybenzoate (CID 88883544) is 4-(4-hydroxy-3-sulfanyloxybenzoyl)oxybutyl 4-hydroxy-3-methoxybenzoate.
What is the SMILES notation for 4-(4-hydroxy-3-sulfanyloxybenzoyl)oxybutyl 4-hydroxy-3-methoxybenzoate?
The canonical SMILES for 4-(4-hydroxy-3-sulfanyloxybenzoyl)oxybutyl 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)OCCCCOC(=O)c2ccc(O)c(OS)c2)ccc1O.
What is the InChIKey of 4-(4-hydroxy-3-sulfanyloxybenzoyl)oxybutyl 4-hydroxy-3-methoxybenzoate?
The InChIKey is WTIHYPHCEXNZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O8S/c1-24-16-10-12(4-6-14(16)20)18(22)25-8-2-3-9-26-19(23)13-5-7-15(21)17(11-13)27-28/h4-7,10-11,20-21,28H,2-3,8-9H2,1H3.
What are the key properties of 4-(4-hydroxy-3-sulfanyloxybenzoyl)oxybutyl 4-hydroxy-3-methoxybenzoate?
4-(4-hydroxy-3-sulfanyloxybenzoyl)oxybutyl 4-hydroxy-3-methoxybenzoate has a molecular weight of 408.43 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3-sulfanyloxybenzoyl)oxybutyl 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 88883544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).