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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Related Compounds

tris(4-hydroxy-2-methoxy-5-(4-methylbenzoyl)-N-propylbenzenesulfonamide);methane;bis(propyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate)
CID 157195854
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 87073687
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 19988
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonyl chloride
CID 19995129
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid
CID 18798261
4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid
CID 20829569
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
4-(4-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 106840483
(5-chloro-2-hydroxy-4-methoxyphenyl)-(4-methoxyphenyl)methanone
CID 518799
2-[2-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylamino]-2-oxoethyl]-5,5-dimethyl-3-phenyl-2-(2,3,3-trimethylbutan-2-yl)hexanoic acid
CID 123950060
[4-(hydroxymethyl)-3-methoxyphenyl]-(4-methylphenyl)methanone
CID 168803173

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).