bis(4-methylphenyl) 6-oxobenzo[c]chromene-3,8-disulfonate

C27H20O8S2 — CID 71945472

IUPACbis(4-methylphenyl) 6-oxobenzo[c]chromene-3,8-disulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc3c(c2)oc(=O)c2cc(S(=O)(=O)Oc4ccc(C)cc4)ccc23)cc1
InChIInChI=1S/C27H20O8S2/c1-17-3-7-19(8-4-17)34-36(29,30)21-11-13-23-24-14-12-22(16-26(24)33-27(28)25(23)15-21)37(31,32)35-20-9-5-18(2)6-10-20/h3-16H,1-2H3
InChIKeyQWWBUUIJGDLEMP-UHFFFAOYSA-N
MW536.58 g/mol
LogP5.10
Rot. Bonds6

About bis(4-methylphenyl) 6-oxobenzo[c]chromene-3,8-disulfonate

bis(4-methylphenyl) 6-oxobenzo[c]chromene-3,8-disulfonate (PubChem CID 71945472) has the molecular formula C27H20O8S2 and a molecular weight of 536.58 g/mol. Its IUPAC name is bis(4-methylphenyl) 6-oxobenzo[c]chromene-3,8-disulfonate.

Molecular Properties

Compound Namebis(4-methylphenyl) 6-oxobenzo[c]chromene-3,8-disulfonate
PubChem CID71945472
Molecular FormulaC27H20O8S2
Molecular Weight536.58 g/mol
Exact Mass536.06
IUPAC Namebis(4-methylphenyl) 6-oxobenzo[c]chromene-3,8-disulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc3c(c2)oc(=O)c2cc(S(=O)(=O)Oc4ccc(C)cc4)ccc23)cc1
InChIInChI=1S/C27H20O8S2/c1-17-3-7-19(8-4-17)34-36(29,30)21-11-13-23-24-14-12-22(16-26(24)33-27(28)25(23)15-21)37(31,32)35-20-9-5-18(2)6-10-20/h3-16H,1-2H3
InChIKeyQWWBUUIJGDLEMP-UHFFFAOYSA-N
XLogP5.10
TPSA116.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze bis(4-methylphenyl) 6-oxobenzo[c]chromene-3,8-disulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,4-dimethyl-2-oxochromen-7-yl) 4-cyanobenzenesulfonate
CID 13309315
(3,4-dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate
CID 10339427
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
4-hydroxy-7-methoxy-3-(4-methylphenyl)sulfonylchromen-2-one
CID 54695448
8-(2-hydroxyethoxy)-3-methylbenzo[c]chromen-6-one
CID 167621734
(4-methyl-2-oxochromen-7-yl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 7510280
(6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2043452
N-(8-methyl-6-oxobenzo[c]chromen-3-yl)methanesulfonamide
CID 167635607
6-[4-[2-[4-(3-diazonio-4-hydroxy-2-oxochromen-6-yl)sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonyl-4-hydroxy-2-oxochromene-3-diazonium
CID 54698162
dibenzofuran-3,7-disulfonyl chloride
CID 154087525
(2-oxochromen-3-yl) 4-methylbenzenesulfonate
CID 88654841
(8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3772416

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl) 6-oxobenzo[c]chromene-3,8-disulfonate?
The IUPAC name of bis(4-methylphenyl) 6-oxobenzo[c]chromene-3,8-disulfonate (CID 71945472) is bis(4-methylphenyl) 6-oxobenzo[c]chromene-3,8-disulfonate.
What is the SMILES notation for bis(4-methylphenyl) 6-oxobenzo[c]chromene-3,8-disulfonate?
The canonical SMILES for bis(4-methylphenyl) 6-oxobenzo[c]chromene-3,8-disulfonate is Cc1ccc(OS(=O)(=O)c2ccc3c(c2)oc(=O)c2cc(S(=O)(=O)Oc4ccc(C)cc4)ccc23)cc1.
What is the InChIKey of bis(4-methylphenyl) 6-oxobenzo[c]chromene-3,8-disulfonate?
The InChIKey is QWWBUUIJGDLEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O8S2/c1-17-3-7-19(8-4-17)34-36(29,30)21-11-13-23-24-14-12-22(16-26(24)33-27(28)25(23)15-21)37(31,32)35-20-9-5-18(2)6-10-20/h3-16H,1-2H3.
What are the key properties of bis(4-methylphenyl) 6-oxobenzo[c]chromene-3,8-disulfonate?
bis(4-methylphenyl) 6-oxobenzo[c]chromene-3,8-disulfonate has a molecular weight of 536.58 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl) 6-oxobenzo[c]chromene-3,8-disulfonate is sourced from PubChem (CID 71945472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).