2-[(2-carboxyphenyl)sulfonyloxy-(2-methylphenyl)sulfonyloxyalumanyl]oxysulfonylbenzoic acid

C21H17AlO13S3 — CID 162269753

IUPAC2-[(2-carboxyphenyl)sulfonyloxy-(2-methylphenyl)sulfonyloxyalumanyl]oxysulfonylbenzoic acid
SMILESCc1ccccc1S(=O)(=O)O[Al](OS(=O)(=O)c1ccccc1C(=O)O)OS(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/2C7H6O5S.C7H8O3S.Al/c2*8-7(9)5-3-1-2-4-6(5)13(10,11)12;1-6-4-2-3-5-7(6)11(8,9)10;/h2*1-4H,(H,8,9)(H,10,11,12);2-5H,1H3,(H,8,9,10);/q;;;+3/p-3
InChIKeyXJRBMJLSVFTHEP-UHFFFAOYSA-K
MW600.54 g/mol
LogP1.89
Rot. Bonds11

About 2-[(2-carboxyphenyl)sulfonyloxy-(2-methylphenyl)sulfonyloxyalumanyl]oxysulfonylbenzoic acid

2-[(2-carboxyphenyl)sulfonyloxy-(2-methylphenyl)sulfonyloxyalumanyl]oxysulfonylbenzoic acid (PubChem CID 162269753) has the molecular formula C21H17AlO13S3 and a molecular weight of 600.54 g/mol. Its IUPAC name is 2-[(2-carboxyphenyl)sulfonyloxy-(2-methylphenyl)sulfonyloxyalumanyl]oxysulfonylbenzoic acid.

Molecular Properties

Compound Name2-[(2-carboxyphenyl)sulfonyloxy-(2-methylphenyl)sulfonyloxyalumanyl]oxysulfonylbenzoic acid
PubChem CID162269753
Molecular FormulaC21H17AlO13S3
Molecular Weight600.54 g/mol
Exact Mass599.96
IUPAC Name2-[(2-carboxyphenyl)sulfonyloxy-(2-methylphenyl)sulfonyloxyalumanyl]oxysulfonylbenzoic acid
SMILESCc1ccccc1S(=O)(=O)O[Al](OS(=O)(=O)c1ccccc1C(=O)O)OS(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/2C7H6O5S.C7H8O3S.Al/c2*8-7(9)5-3-1-2-4-6(5)13(10,11)12;1-6-4-2-3-5-7(6)11(8,9)10;/h2*1-4H,(H,8,9)(H,10,11,12);2-5H,1H3,(H,8,9,10);/q;;;+3/p-3
InChIKeyXJRBMJLSVFTHEP-UHFFFAOYSA-K
XLogP1.89
TPSA204.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.54
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid
CID 174517253
3-methyl-2-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 62998199
[4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate
CID 170308817
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135
benzoic acid;2-methylbenzenesulfonyl chloride
CID 88766670
lithium;2-sulfobenzoic acid;chloride
CID 87872456
benzoic acid;2-sulfobenzoic acid
CID 88764691
2-(4-methylphenyl)sulfonylbenzoic acid
CID 71025633
acetic acid;2-methylbenzenesulfonic acid
CID 87469588
lithium;hydride;2-methylbenzoic acid;N-methylmethanamine
CID 173248738
2-[methoxy(methyl)sulfamoyl]benzoic acid
CID 13140209

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carboxyphenyl)sulfonyloxy-(2-methylphenyl)sulfonyloxyalumanyl]oxysulfonylbenzoic acid?
The IUPAC name of 2-[(2-carboxyphenyl)sulfonyloxy-(2-methylphenyl)sulfonyloxyalumanyl]oxysulfonylbenzoic acid (CID 162269753) is 2-[(2-carboxyphenyl)sulfonyloxy-(2-methylphenyl)sulfonyloxyalumanyl]oxysulfonylbenzoic acid.
What is the SMILES notation for 2-[(2-carboxyphenyl)sulfonyloxy-(2-methylphenyl)sulfonyloxyalumanyl]oxysulfonylbenzoic acid?
The canonical SMILES for 2-[(2-carboxyphenyl)sulfonyloxy-(2-methylphenyl)sulfonyloxyalumanyl]oxysulfonylbenzoic acid is Cc1ccccc1S(=O)(=O)O[Al](OS(=O)(=O)c1ccccc1C(=O)O)OS(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-carboxyphenyl)sulfonyloxy-(2-methylphenyl)sulfonyloxyalumanyl]oxysulfonylbenzoic acid?
The InChIKey is XJRBMJLSVFTHEP-UHFFFAOYSA-K. The full InChI is InChI=1S/2C7H6O5S.C7H8O3S.Al/c2*8-7(9)5-3-1-2-4-6(5)13(10,11)12;1-6-4-2-3-5-7(6)11(8,9)10;/h2*1-4H,(H,8,9)(H,10,11,12);2-5H,1H3,(H,8,9,10);/q;;;+3/p-3.
What are the key properties of 2-[(2-carboxyphenyl)sulfonyloxy-(2-methylphenyl)sulfonyloxyalumanyl]oxysulfonylbenzoic acid?
2-[(2-carboxyphenyl)sulfonyloxy-(2-methylphenyl)sulfonyloxyalumanyl]oxysulfonylbenzoic acid has a molecular weight of 600.54 g/mol, XLogP of 1.89, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carboxyphenyl)sulfonyloxy-(2-methylphenyl)sulfonyloxyalumanyl]oxysulfonylbenzoic acid is sourced from PubChem (CID 162269753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).