dibenzofuran-2-yl 2-chloro-5-nitrobenzenesulfonate

C18H10ClNO6S — CID 7573620

IUPACdibenzofuran-2-yl 2-chloro-5-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Oc2ccc3oc4ccccc4c3c2)c1
InChIInChI=1S/C18H10ClNO6S/c19-15-7-5-11(20(21)22)9-18(15)27(23,24)26-12-6-8-17-14(10-12)13-3-1-2-4-16(13)25-17/h1-10H
InChIKeyPPMQYRVHLUOKQO-UHFFFAOYSA-N
MW403.80 g/mol
LogP4.92
Rot. Bonds4

About dibenzofuran-2-yl 2-chloro-5-nitrobenzenesulfonate

dibenzofuran-2-yl 2-chloro-5-nitrobenzenesulfonate (PubChem CID 7573620) has the molecular formula C18H10ClNO6S and a molecular weight of 403.80 g/mol. Its IUPAC name is dibenzofuran-2-yl 2-chloro-5-nitrobenzenesulfonate.

Molecular Properties

Compound Namedibenzofuran-2-yl 2-chloro-5-nitrobenzenesulfonate
PubChem CID7573620
Molecular FormulaC18H10ClNO6S
Molecular Weight403.80 g/mol
Exact Mass402.99
IUPAC Namedibenzofuran-2-yl 2-chloro-5-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Oc2ccc3oc4ccccc4c3c2)c1
InChIInChI=1S/C18H10ClNO6S/c19-15-7-5-11(20(21)22)9-18(15)27(23,24)26-12-6-8-17-14(10-12)13-3-1-2-4-16(13)25-17/h1-10H
InChIKeyPPMQYRVHLUOKQO-UHFFFAOYSA-N
XLogP4.92
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.80
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

dibenzofuran-2-yl 4-bromobenzenesulfonate
CID 7573621
2-dibenzofuran-2-yloxy-5-nitrobenzonitrile
CID 4280555
dibenzofuran-2-yl 2,5-dimethoxybenzenesulfonate
CID 2133595
(4-nitrophenyl) 2,3-dichlorobenzenesulfonate
CID 4796433
(4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate
CID 15585522
8-nitrodibenzofuran-2-sulfonic acid
CID 22116861
phenyl 2-methyl-5-nitrobenzenesulfonate
CID 2268936
[4-[[(6-nitro-2-oxochromen-4-yl)amino]methyl]phenyl] 3-chloro-2-fluorobenzenesulfonate
CID 175578477
dibenzofuran-3-yl 4-bromobenzenesulfonate
CID 7731222
3-nitroxanthene-9-thione
CID 12998438
2-dibenzofuran-2-yl-8-dibenzofuran-2-yloxydibenzofuran
CID 90250402
CID 67500547
CID 67500547

Frequently Asked Questions

What is the IUPAC name of dibenzofuran-2-yl 2-chloro-5-nitrobenzenesulfonate?
The IUPAC name of dibenzofuran-2-yl 2-chloro-5-nitrobenzenesulfonate (CID 7573620) is dibenzofuran-2-yl 2-chloro-5-nitrobenzenesulfonate.
What is the SMILES notation for dibenzofuran-2-yl 2-chloro-5-nitrobenzenesulfonate?
The canonical SMILES for dibenzofuran-2-yl 2-chloro-5-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Oc2ccc3oc4ccccc4c3c2)c1.
What is the InChIKey of dibenzofuran-2-yl 2-chloro-5-nitrobenzenesulfonate?
The InChIKey is PPMQYRVHLUOKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClNO6S/c19-15-7-5-11(20(21)22)9-18(15)27(23,24)26-12-6-8-17-14(10-12)13-3-1-2-4-16(13)25-17/h1-10H.
What are the key properties of dibenzofuran-2-yl 2-chloro-5-nitrobenzenesulfonate?
dibenzofuran-2-yl 2-chloro-5-nitrobenzenesulfonate has a molecular weight of 403.80 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzofuran-2-yl 2-chloro-5-nitrobenzenesulfonate is sourced from PubChem (CID 7573620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).