bis(4-chlorophenyl) 4,5-dinitro-9-oxofluorene-2,7-disulfonate

C25H12Cl2N2O11S2 — CID 21239751

IUPACbis(4-chlorophenyl) 4,5-dinitro-9-oxofluorene-2,7-disulfonate
SMILESO=C1c2cc(S(=O)(=O)Oc3ccc(Cl)cc3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)Oc1ccc(Cl)cc1)cc2[N+](=O)[O-]
InChIInChI=1S/C25H12Cl2N2O11S2/c26-13-1-5-15(6-2-13)39-41(35,36)17-9-19-23(21(11-17)28(31)32)24-20(25(19)30)10-18(12-22(24)29(33)34)42(37,38)40-16-7-3-14(27)4-8-16/h1-12H
InChIKeyVTLVRXDMBYULRN-UHFFFAOYSA-N
MW651.41 g/mol
LogP5.56
Rot. Bonds8

About bis(4-chlorophenyl) 4,5-dinitro-9-oxofluorene-2,7-disulfonate

bis(4-chlorophenyl) 4,5-dinitro-9-oxofluorene-2,7-disulfonate (PubChem CID 21239751) has the molecular formula C25H12Cl2N2O11S2 and a molecular weight of 651.41 g/mol. Its IUPAC name is bis(4-chlorophenyl) 4,5-dinitro-9-oxofluorene-2,7-disulfonate.

Molecular Properties

Compound Namebis(4-chlorophenyl) 4,5-dinitro-9-oxofluorene-2,7-disulfonate
PubChem CID21239751
Molecular FormulaC25H12Cl2N2O11S2
Molecular Weight651.41 g/mol
Exact Mass649.93
IUPAC Namebis(4-chlorophenyl) 4,5-dinitro-9-oxofluorene-2,7-disulfonate
SMILESO=C1c2cc(S(=O)(=O)Oc3ccc(Cl)cc3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)Oc1ccc(Cl)cc1)cc2[N+](=O)[O-]
InChIInChI=1S/C25H12Cl2N2O11S2/c26-13-1-5-15(6-2-13)39-41(35,36)17-9-19-23(21(11-17)28(31)32)24-20(25(19)30)10-18(12-22(24)29(33)34)42(37,38)40-16-7-3-14(27)4-8-16/h1-12H
InChIKeyVTLVRXDMBYULRN-UHFFFAOYSA-N
XLogP5.56
TPSA190.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.41
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl) 4-(2-chloro-6-nitrophenoxy)benzenesulfonate
CID 2797610
(4-chlorophenyl) 3,4-diaminobenzenesulfonate
CID 23347917
(5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate
CID 18075034
(4-amino-3-nitrophenyl) 3-chlorobenzenesulfonate
CID 21386672
bis(4-chlorophenyl) 9-(dimethylhydrazinylidene)fluorene-2,7-disulfonate
CID 71945455
(4-chlorophenyl) 4-(bromomethyl)-3-chlorobenzenesulfonate
CID 135283922
(3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate
CID 23347914
(4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate
CID 23347881
phenyl 4-formyl-3-nitrobenzenesulfonate
CID 174286342
(4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate
CID 52567564
(4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate
CID 15585522
(4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate
CID 21386594

Frequently Asked Questions

What is the IUPAC name of bis(4-chlorophenyl) 4,5-dinitro-9-oxofluorene-2,7-disulfonate?
The IUPAC name of bis(4-chlorophenyl) 4,5-dinitro-9-oxofluorene-2,7-disulfonate (CID 21239751) is bis(4-chlorophenyl) 4,5-dinitro-9-oxofluorene-2,7-disulfonate.
What is the SMILES notation for bis(4-chlorophenyl) 4,5-dinitro-9-oxofluorene-2,7-disulfonate?
The canonical SMILES for bis(4-chlorophenyl) 4,5-dinitro-9-oxofluorene-2,7-disulfonate is O=C1c2cc(S(=O)(=O)Oc3ccc(Cl)cc3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)Oc1ccc(Cl)cc1)cc2[N+](=O)[O-].
What is the InChIKey of bis(4-chlorophenyl) 4,5-dinitro-9-oxofluorene-2,7-disulfonate?
The InChIKey is VTLVRXDMBYULRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12Cl2N2O11S2/c26-13-1-5-15(6-2-13)39-41(35,36)17-9-19-23(21(11-17)28(31)32)24-20(25(19)30)10-18(12-22(24)29(33)34)42(37,38)40-16-7-3-14(27)4-8-16/h1-12H.
What are the key properties of bis(4-chlorophenyl) 4,5-dinitro-9-oxofluorene-2,7-disulfonate?
bis(4-chlorophenyl) 4,5-dinitro-9-oxofluorene-2,7-disulfonate has a molecular weight of 651.41 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorophenyl) 4,5-dinitro-9-oxofluorene-2,7-disulfonate is sourced from PubChem (CID 21239751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).