sodium;chloro-(4-methylphenyl)sulfonylazanide;2-iodo-4-nitro-1-phenylmethoxybenzene;trihydrate

C20H23ClIN2NaO8S — CID 173277096

IUPACsodium;chloro-(4-methylphenyl)sulfonylazanide;2-iodo-4-nitro-1-phenylmethoxybenzene;trihydrate
SMILESCc1ccc(S(=O)(=O)[N-]Cl)cc1.O.O.O.O=[N+]([O-])c1ccc(OCc2ccccc2)c(I)c1.[Na+]
InChIInChI=1S/C13H10INO3.C7H7ClNO2S.Na.3H2O/c14-12-8-11(15(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10;1-6-2-4-7(5-3-6)12(10,11)9-8;;;;/h1-8H,9H2;2-5H,1H3;;3*1H2/q;-1;+1;;;
InChIKeyOKRKAYXPGGIEHX-UHFFFAOYSA-N
MW636.82 g/mol
LogP0.52
Rot. Bonds6

About sodium;chloro-(4-methylphenyl)sulfonylazanide;2-iodo-4-nitro-1-phenylmethoxybenzene;trihydrate

sodium;chloro-(4-methylphenyl)sulfonylazanide;2-iodo-4-nitro-1-phenylmethoxybenzene;trihydrate (PubChem CID 173277096) has the molecular formula C20H23ClIN2NaO8S and a molecular weight of 636.82 g/mol. Its IUPAC name is sodium;chloro-(4-methylphenyl)sulfonylazanide;2-iodo-4-nitro-1-phenylmethoxybenzene;trihydrate.

Molecular Properties

Compound Namesodium;chloro-(4-methylphenyl)sulfonylazanide;2-iodo-4-nitro-1-phenylmethoxybenzene;trihydrate
PubChem CID173277096
Molecular FormulaC20H23ClIN2NaO8S
Molecular Weight636.82 g/mol
Exact Mass635.98
IUPAC Namesodium;chloro-(4-methylphenyl)sulfonylazanide;2-iodo-4-nitro-1-phenylmethoxybenzene;trihydrate
SMILESCc1ccc(S(=O)(=O)[N-]Cl)cc1.O.O.O.O=[N+]([O-])c1ccc(OCc2ccccc2)c(I)c1.[Na+]
InChIInChI=1S/C13H10INO3.C7H7ClNO2S.Na.3H2O/c14-12-8-11(15(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10;1-6-2-4-7(5-3-6)12(10,11)9-8;;;;/h1-8H,9H2;2-5H,1H3;;3*1H2/q;-1;+1;;;
InChIKeyOKRKAYXPGGIEHX-UHFFFAOYSA-N
XLogP0.52
TPSA195.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.82
LogP ≤ 50.52
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'}

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Related Compounds

[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methanol
CID 43472911
2-cyclobutyl-4-nitro-1-phenylmethoxybenzene;toluene
CID 171774334
4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene
CID 4985783
N-(4-nitro-2-phenylmethoxyphenyl)ethanesulfonamide
CID 91441095
N-(4-methyl-2-phenylmethoxyphenyl)-4-nitrobenzamide
CID 22010922
4-nitro-1-phenoxy-2-phenylmethoxybenzene
CID 139434061
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
2-(chloromethyl)-4-methyl-1-[(4-nitrophenyl)methoxy]benzene
CID 63325775
1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
CID 159845208
(E)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126219154
N-(2-iodo-5-nitro-3-phenylmethoxyphenyl)methanesulfonamide
CID 11719307
(2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol
CID 11738205

Frequently Asked Questions

What is the IUPAC name of sodium;chloro-(4-methylphenyl)sulfonylazanide;2-iodo-4-nitro-1-phenylmethoxybenzene;trihydrate?
The IUPAC name of sodium;chloro-(4-methylphenyl)sulfonylazanide;2-iodo-4-nitro-1-phenylmethoxybenzene;trihydrate (CID 173277096) is sodium;chloro-(4-methylphenyl)sulfonylazanide;2-iodo-4-nitro-1-phenylmethoxybenzene;trihydrate.
What is the SMILES notation for sodium;chloro-(4-methylphenyl)sulfonylazanide;2-iodo-4-nitro-1-phenylmethoxybenzene;trihydrate?
The canonical SMILES for sodium;chloro-(4-methylphenyl)sulfonylazanide;2-iodo-4-nitro-1-phenylmethoxybenzene;trihydrate is Cc1ccc(S(=O)(=O)[N-]Cl)cc1.O.O.O.O=[N+]([O-])c1ccc(OCc2ccccc2)c(I)c1.[Na+].
What is the InChIKey of sodium;chloro-(4-methylphenyl)sulfonylazanide;2-iodo-4-nitro-1-phenylmethoxybenzene;trihydrate?
The InChIKey is OKRKAYXPGGIEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10INO3.C7H7ClNO2S.Na.3H2O/c14-12-8-11(15(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10;1-6-2-4-7(5-3-6)12(10,11)9-8;;;;/h1-8H,9H2;2-5H,1H3;;3*1H2/q;-1;+1;;;.
What are the key properties of sodium;chloro-(4-methylphenyl)sulfonylazanide;2-iodo-4-nitro-1-phenylmethoxybenzene;trihydrate?
sodium;chloro-(4-methylphenyl)sulfonylazanide;2-iodo-4-nitro-1-phenylmethoxybenzene;trihydrate has a molecular weight of 636.82 g/mol, XLogP of 0.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;chloro-(4-methylphenyl)sulfonylazanide;2-iodo-4-nitro-1-phenylmethoxybenzene;trihydrate is sourced from PubChem (CID 173277096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).