CAS
94086-49-4 Purity
96%
94086-49-4 Purity
96%
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5-[(3-Carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2,6-dichlorosulfophenyl)methyl]-3-methylsalicylic acid
CAS
94086-53-0
Catalog Number
ACM94086530
Category
Other Products
Molecular Weight
539.338740 [g/mol]
Molecular Formula
C23H16Cl2O9S
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Specification
Synonyms
STOCK1S-58251, MolPort-002-549-856, EINECS 301-841-9, CID6067962, C.I. Mordant Blue 29, trisodium salt, 5-((3-Carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2,6-dichlorosulphophenyl)methyl)-3-methylsalicylic acid, 94086-53-0
IUPAC Name
5-[(Z)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,6-dichloro-3-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid
InChI Key
GNKCWVPIWVNYKN-ATVHPVEESA-N
H-Bond Acceptor
9
H-Bond Donor
4
What is the molecular formula of the compound with PubChem CID 3001009?
The molecular formula is C23H16Cl2O9S.
What is the molecular weight of the compound?
The molecular weight is 539.3 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is 5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,6-dichloro-3-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid.
What is the InChIKey of the compound?
The InChIKey is GNKCWVPIWVNYKN-SFQUDFHCSA-N.
What is the canonical SMILES representation of the compound?
The canonical SMILES is CC1=CC(=CC(=C1O)C(=O)O)C(=C2C=C(C(=O)C(=C2)C(=O)O)C)C3=C(C=CC(=C3Cl)S(=O)(=O)O)Cl.
What is the CAS number of the compound?
The CAS number is 94086-53-0.
How many hydrogen bond donor counts are there in the compound?
There are 4 hydrogen bond donor counts.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 5.3.
What is the topological polar surface area of the compound?
The topological polar surface area is 175 Å2.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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