sodium 2-bromo-4-[(E)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-3-methyl-6-propan-2-ylphenolate

C27H27Br2NaO5S — CID 171137603

IUPACsodium 2-bromo-4-[(E)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-3-methyl-6-propan-2-ylphenolate
SMILESCC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(Br)c1C.[Na+]
InChIInChI=1S/C27H28Br2O5S.Na/c1-13(2)18-11-20(15(5)24(28)26(18)30)23(17-9-7-8-10-22(17)35(32,33)34)21-12-19(14(3)4)27(31)25(29)16(21)6;/h7-14,30H,1-6H3,(H,32,33,34);/q;+1/p-1/b23-21-;
InChIKeyNMKFVGALBGZKGW-VZXGSGAOSA-M
MW646.37 g/mol
LogP3.84
Rot. Bonds5

About sodium 2-bromo-4-[(E)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-3-methyl-6-propan-2-ylphenolate

sodium 2-bromo-4-[(E)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-3-methyl-6-propan-2-ylphenolate (PubChem CID 171137603) has the molecular formula C27H27Br2NaO5S and a molecular weight of 646.37 g/mol. Its IUPAC name is sodium 2-bromo-4-[(E)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-3-methyl-6-propan-2-ylphenolate.

Molecular Properties

Compound Namesodium 2-bromo-4-[(E)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-3-methyl-6-propan-2-ylphenolate
PubChem CID171137603
Molecular FormulaC27H27Br2NaO5S
Molecular Weight646.37 g/mol
Exact Mass643.98
IUPAC Namesodium 2-bromo-4-[(E)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-3-methyl-6-propan-2-ylphenolate
SMILESCC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(Br)c1C.[Na+]
InChIInChI=1S/C27H28Br2O5S.Na/c1-13(2)18-11-20(15(5)24(28)26(18)30)23(17-9-7-8-10-22(17)35(32,33)34)21-12-19(14(3)4)27(31)25(29)16(21)6;/h7-14,30H,1-6H3,(H,32,33,34);/q;+1/p-1/b23-21-;
InChIKeyNMKFVGALBGZKGW-VZXGSGAOSA-M
XLogP3.84
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-bromo-4-[(E)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-3-methyl-6-propan-2-ylphenolate?
The IUPAC name of sodium 2-bromo-4-[(E)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-3-methyl-6-propan-2-ylphenolate (CID 171137603) is sodium 2-bromo-4-[(E)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-3-methyl-6-propan-2-ylphenolate.
What is the SMILES notation for sodium 2-bromo-4-[(E)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-3-methyl-6-propan-2-ylphenolate?
The canonical SMILES for sodium 2-bromo-4-[(E)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-3-methyl-6-propan-2-ylphenolate is CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(Br)c1C.[Na+].
What is the InChIKey of sodium 2-bromo-4-[(E)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-3-methyl-6-propan-2-ylphenolate?
The InChIKey is NMKFVGALBGZKGW-VZXGSGAOSA-M. The full InChI is InChI=1S/C27H28Br2O5S.Na/c1-13(2)18-11-20(15(5)24(28)26(18)30)23(17-9-7-8-10-22(17)35(32,33)34)21-12-19(14(3)4)27(31)25(29)16(21)6;/h7-14,30H,1-6H3,(H,32,33,34);/q;+1/p-1/b23-21-;.
What are the key properties of sodium 2-bromo-4-[(E)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-3-methyl-6-propan-2-ylphenolate?
sodium 2-bromo-4-[(E)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-3-methyl-6-propan-2-ylphenolate has a molecular weight of 646.37 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-bromo-4-[(E)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-3-methyl-6-propan-2-ylphenolate is sourced from PubChem (CID 171137603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).