(2-iodo-4-nitrophenyl) 4-chlorobenzenesulfonate

C12H7ClINO5S — CID 11305230

IUPAC(2-iodo-4-nitrophenyl) 4-chlorobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(I)c1
InChIInChI=1S/C12H7ClINO5S/c13-8-1-4-10(5-2-8)21(18,19)20-12-6-3-9(15(16)17)7-11(12)14/h1-7H
InChIKeyXFTOVBPYPQAHFZ-UHFFFAOYSA-N
MW439.61 g/mol
LogP3.62
Rot. Bonds4

About (2-iodo-4-nitrophenyl) 4-chlorobenzenesulfonate

(2-iodo-4-nitrophenyl) 4-chlorobenzenesulfonate (PubChem CID 11305230) has the molecular formula C12H7ClINO5S and a molecular weight of 439.61 g/mol. Its IUPAC name is (2-iodo-4-nitrophenyl) 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name(2-iodo-4-nitrophenyl) 4-chlorobenzenesulfonate
PubChem CID11305230
Molecular FormulaC12H7ClINO5S
Molecular Weight439.61 g/mol
Exact Mass438.88
IUPAC Name(2-iodo-4-nitrophenyl) 4-chlorobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(I)c1
InChIInChI=1S/C12H7ClINO5S/c13-8-1-4-10(5-2-8)21(18,19)20-12-6-3-9(15(16)17)7-11(12)14/h1-7H
InChIKeyXFTOVBPYPQAHFZ-UHFFFAOYSA-N
XLogP3.62
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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

(5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate
CID 18075034
(2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate
CID 18086401
CID 70381437
CID 70381437
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
2-iodo-4-nitro-1-(trifluoromethoxy)benzene
CID 56604200
(2,4-dimethylphenyl) 4-chlorobenzenesulfonate
CID 21210270
N-(5-chloro-2-methoxyphenyl)-2-iodo-4-nitrobenzamide
CID 60619551
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
[3-(benzenesulfonyloxy)-2-hydroxy-5-nitrophenyl] benzenesulfonate
CID 45113894
4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid
CID 88780648
(4-nitro-2-sulfooxyphenyl) hydrogen sulfate
CID 15643718
2-[(4-chlorophenyl)methoxy]-5-nitroaniline
CID 65127132

Frequently Asked Questions

What is the IUPAC name of (2-iodo-4-nitrophenyl) 4-chlorobenzenesulfonate?
The IUPAC name of (2-iodo-4-nitrophenyl) 4-chlorobenzenesulfonate (CID 11305230) is (2-iodo-4-nitrophenyl) 4-chlorobenzenesulfonate.
What is the SMILES notation for (2-iodo-4-nitrophenyl) 4-chlorobenzenesulfonate?
The canonical SMILES for (2-iodo-4-nitrophenyl) 4-chlorobenzenesulfonate is O=[N+]([O-])c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(I)c1.
What is the InChIKey of (2-iodo-4-nitrophenyl) 4-chlorobenzenesulfonate?
The InChIKey is XFTOVBPYPQAHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClINO5S/c13-8-1-4-10(5-2-8)21(18,19)20-12-6-3-9(15(16)17)7-11(12)14/h1-7H.
What are the key properties of (2-iodo-4-nitrophenyl) 4-chlorobenzenesulfonate?
(2-iodo-4-nitrophenyl) 4-chlorobenzenesulfonate has a molecular weight of 439.61 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-4-nitrophenyl) 4-chlorobenzenesulfonate is sourced from PubChem (CID 11305230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).