sodium 2-[4-(4-methoxybenzoyl)phenoxy]-5-methylbenzenesulfonate

C21H17NaO6S — CID 140825033

IUPACsodium 2-[4-(4-methoxybenzoyl)phenoxy]-5-methylbenzenesulfonate
SMILESCOc1ccc(C(=O)c2ccc(Oc3ccc(C)cc3S(=O)(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C21H18O6S.Na/c1-14-3-12-19(20(13-14)28(23,24)25)27-18-10-6-16(7-11-18)21(22)15-4-8-17(26-2)9-5-15;/h3-13H,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyGXPQSULWTFYNRK-UHFFFAOYSA-M
MW420.42 g/mol
LogP0.94
Rot. Bonds6

About sodium 2-[4-(4-methoxybenzoyl)phenoxy]-5-methylbenzenesulfonate

sodium 2-[4-(4-methoxybenzoyl)phenoxy]-5-methylbenzenesulfonate (PubChem CID 140825033) has the molecular formula C21H17NaO6S and a molecular weight of 420.42 g/mol. Its IUPAC name is sodium 2-[4-(4-methoxybenzoyl)phenoxy]-5-methylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2-[4-(4-methoxybenzoyl)phenoxy]-5-methylbenzenesulfonate
PubChem CID140825033
Molecular FormulaC21H17NaO6S
Molecular Weight420.42 g/mol
Exact Mass420.06
IUPAC Namesodium 2-[4-(4-methoxybenzoyl)phenoxy]-5-methylbenzenesulfonate
SMILESCOc1ccc(C(=O)c2ccc(Oc3ccc(C)cc3S(=O)(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C21H18O6S.Na/c1-14-3-12-19(20(13-14)28(23,24)25)27-18-10-6-16(7-11-18)21(22)15-4-8-17(26-2)9-5-15;/h3-13H,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyGXPQSULWTFYNRK-UHFFFAOYSA-M
XLogP0.94
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[4-[4-[4-[4-[4-(4-methoxyphenoxy)benzoyl]phenoxy]phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 20643575
methanesulfonyl chloride;[4-(4-methoxy-2-methylphenoxy)phenyl]-(4-methylphenyl)methanone
CID 90751241
methane;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 161368875
methane;(4-methoxyphenyl)-[4-[4-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanone
CID 158386914
ethane;methanesulfonic acid;[4-[4-(4-methoxyphenoxy)phenoxy]phenyl]-(4-methylphenyl)methanone
CID 90873259
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanone
CID 58922237
[4-[4-[3-(4-methoxybenzoyl)benzoyl]phenoxy]phenyl]-(4-methylphenyl)methanone;[4-[4-[4-(4-methoxybenzoyl)benzoyl]phenoxy]phenyl]-(4-methylphenyl)methanone;(4-methoxyphenyl)-[3-[4-(4-methylphenoxy)benzoyl]phenyl]methanone;(4-methoxyphenyl)-[4-[4-(4-methylphenoxy)benzoyl]phenyl]methanone
CID 160674185
(4-methoxyphenyl)-[3-[4-(4-methylphenoxy)benzoyl]phenyl]methanone
CID 58399730
(4-methoxyphenyl)-(4-methylphenyl)methanone;1-[4-[4-(4-methylphenoxy)benzoyl]phenyl]ethanone
CID 145054271
[2-[4-(4-methoxyphenyl)phenoxy]-5-methylphenyl]-[4-(4-phenoxyphenoxy)phenyl]methanone
CID 58858848
2-[4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]phenoxy]-3-sulfobenzoyl]phenoxy]phenyl]-1,3-dioxolan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]phenoxy]-5-[4-[4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]phenoxy]benzoyl]benzenesulfonic acid
CID 58030623

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-(4-methoxybenzoyl)phenoxy]-5-methylbenzenesulfonate?
The IUPAC name of sodium 2-[4-(4-methoxybenzoyl)phenoxy]-5-methylbenzenesulfonate (CID 140825033) is sodium 2-[4-(4-methoxybenzoyl)phenoxy]-5-methylbenzenesulfonate.
What is the SMILES notation for sodium 2-[4-(4-methoxybenzoyl)phenoxy]-5-methylbenzenesulfonate?
The canonical SMILES for sodium 2-[4-(4-methoxybenzoyl)phenoxy]-5-methylbenzenesulfonate is COc1ccc(C(=O)c2ccc(Oc3ccc(C)cc3S(=O)(=O)[O-])cc2)cc1.[Na+].
What is the InChIKey of sodium 2-[4-(4-methoxybenzoyl)phenoxy]-5-methylbenzenesulfonate?
The InChIKey is GXPQSULWTFYNRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18O6S.Na/c1-14-3-12-19(20(13-14)28(23,24)25)27-18-10-6-16(7-11-18)21(22)15-4-8-17(26-2)9-5-15;/h3-13H,1-2H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 2-[4-(4-methoxybenzoyl)phenoxy]-5-methylbenzenesulfonate?
sodium 2-[4-(4-methoxybenzoyl)phenoxy]-5-methylbenzenesulfonate has a molecular weight of 420.42 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-(4-methoxybenzoyl)phenoxy]-5-methylbenzenesulfonate is sourced from PubChem (CID 140825033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).