6-hydroxyhexyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate

C21H26O7S — CID 86273531

IUPAC6-hydroxyhexyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate
SMILESCOc1cc(O)c(C(=O)c2ccc(C)cc2)cc1S(=O)(=O)OCCCCCCO
InChIInChI=1S/C21H26O7S/c1-15-7-9-16(10-8-15)21(24)17-13-20(19(27-2)14-18(17)23)29(25,26)28-12-6-4-3-5-11-22/h7-10,13-14,22-23H,3-6,11-12H2,1-2H3
InChIKeyJXZMSKHERQSEDH-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.20
Rot. Bonds11

About 6-hydroxyhexyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate

6-hydroxyhexyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate (PubChem CID 86273531) has the molecular formula C21H26O7S and a molecular weight of 422.50 g/mol. Its IUPAC name is 6-hydroxyhexyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate.

Molecular Properties

Compound Name6-hydroxyhexyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate
PubChem CID86273531
Molecular FormulaC21H26O7S
Molecular Weight422.50 g/mol
Exact Mass422.14
IUPAC Name6-hydroxyhexyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate
SMILESCOc1cc(O)c(C(=O)c2ccc(C)cc2)cc1S(=O)(=O)OCCCCCCO
InChIInChI=1S/C21H26O7S/c1-15-7-9-16(10-8-15)21(24)17-13-20(19(27-2)14-18(17)23)29(25,26)28-12-6-4-3-5-11-22/h7-10,13-14,22-23H,3-6,11-12H2,1-2H3
InChIKeyJXZMSKHERQSEDH-UHFFFAOYSA-N
XLogP3.20
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 6-hydroxyhexyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate?
The IUPAC name of 6-hydroxyhexyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate (CID 86273531) is 6-hydroxyhexyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate.
What is the SMILES notation for 6-hydroxyhexyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate?
The canonical SMILES for 6-hydroxyhexyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate is COc1cc(O)c(C(=O)c2ccc(C)cc2)cc1S(=O)(=O)OCCCCCCO.
What is the InChIKey of 6-hydroxyhexyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate?
The InChIKey is JXZMSKHERQSEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O7S/c1-15-7-9-16(10-8-15)21(24)17-13-20(19(27-2)14-18(17)23)29(25,26)28-12-6-4-3-5-11-22/h7-10,13-14,22-23H,3-6,11-12H2,1-2H3.
What are the key properties of 6-hydroxyhexyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate?
6-hydroxyhexyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate has a molecular weight of 422.50 g/mol, XLogP of 3.20, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate is sourced from PubChem (CID 86273531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).