[6-(4-hydroxy-3-methoxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxy-3-methoxybenzenesulfonate

C28H22O10S2 — CID 22903185

IUPAC[6-(4-hydroxy-3-methoxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxy-3-methoxybenzenesulfonate
SMILESCOc1cc(S(=O)(=O)Oc2ccc3cc4cc(OS(=O)(=O)c5ccc(O)c(OC)c5)ccc4cc3c2)ccc1O
InChIInChI=1S/C28H22O10S2/c1-35-27-15-23(7-9-25(27)29)39(31,32)37-21-5-3-17-12-20-14-22(6-4-18(20)11-19(17)13-21)38-40(33,34)24-8-10-26(30)28(16-24)36-2/h3-16,29-30H,1-2H3
InChIKeyCRMYTPOGRHGBKW-UHFFFAOYSA-N
MW582.61 g/mol
LogP4.96
Rot. Bonds8

About [6-(4-hydroxy-3-methoxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxy-3-methoxybenzenesulfonate

[6-(4-hydroxy-3-methoxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxy-3-methoxybenzenesulfonate (PubChem CID 22903185) has the molecular formula C28H22O10S2 and a molecular weight of 582.61 g/mol. Its IUPAC name is [6-(4-hydroxy-3-methoxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxy-3-methoxybenzenesulfonate.

Molecular Properties

Compound Name[6-(4-hydroxy-3-methoxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxy-3-methoxybenzenesulfonate
PubChem CID22903185
Molecular FormulaC28H22O10S2
Molecular Weight582.61 g/mol
Exact Mass582.07
IUPAC Name[6-(4-hydroxy-3-methoxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxy-3-methoxybenzenesulfonate
SMILESCOc1cc(S(=O)(=O)Oc2ccc3cc4cc(OS(=O)(=O)c5ccc(O)c(OC)c5)ccc4cc3c2)ccc1O
InChIInChI=1S/C28H22O10S2/c1-35-27-15-23(7-9-25(27)29)39(31,32)37-21-5-3-17-12-20-14-22(6-4-18(20)11-19(17)13-21)38-40(33,34)24-8-10-26(30)28(16-24)36-2/h3-16,29-30H,1-2H3
InChIKeyCRMYTPOGRHGBKW-UHFFFAOYSA-N
XLogP4.96
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.61
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

calcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid
CID 174743804
(7-aminonaphthalen-2-yl) 4-methylbenzenesulfonate
CID 58655980
(4-chloro-3-ethylphenyl) 3,4-dimethoxybenzenesulfonate
CID 32938200
6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
CID 22352895
2-methoxy-4-(4-methylsulfonylphenyl)phenol
CID 53221054
4-(2,6-dichloro-4-fluorophenyl)sulfonyl-2-methoxyphenol
CID 143476460
phosphanyl 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoate
CID 88673399
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methoxybenzenesulfonamide
CID 135795952
6,7-dimethoxynaphthalene-2-sulfonate
CID 18415261
iron;6-methoxynaphthalene-2-sulfonic acid
CID 87610362
(3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate
CID 46895395
sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 23712166

Frequently Asked Questions

What is the IUPAC name of [6-(4-hydroxy-3-methoxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxy-3-methoxybenzenesulfonate?
The IUPAC name of [6-(4-hydroxy-3-methoxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxy-3-methoxybenzenesulfonate (CID 22903185) is [6-(4-hydroxy-3-methoxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxy-3-methoxybenzenesulfonate.
What is the SMILES notation for [6-(4-hydroxy-3-methoxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxy-3-methoxybenzenesulfonate?
The canonical SMILES for [6-(4-hydroxy-3-methoxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxy-3-methoxybenzenesulfonate is COc1cc(S(=O)(=O)Oc2ccc3cc4cc(OS(=O)(=O)c5ccc(O)c(OC)c5)ccc4cc3c2)ccc1O.
What is the InChIKey of [6-(4-hydroxy-3-methoxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxy-3-methoxybenzenesulfonate?
The InChIKey is CRMYTPOGRHGBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O10S2/c1-35-27-15-23(7-9-25(27)29)39(31,32)37-21-5-3-17-12-20-14-22(6-4-18(20)11-19(17)13-21)38-40(33,34)24-8-10-26(30)28(16-24)36-2/h3-16,29-30H,1-2H3.
What are the key properties of [6-(4-hydroxy-3-methoxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxy-3-methoxybenzenesulfonate?
[6-(4-hydroxy-3-methoxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxy-3-methoxybenzenesulfonate has a molecular weight of 582.61 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-hydroxy-3-methoxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxy-3-methoxybenzenesulfonate is sourced from PubChem (CID 22903185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).