[3-(benzenesulfonyloxy)-2-hydroxy-5-nitrophenyl] benzenesulfonate

C18H13NO9S2 — CID 45113894

IUPAC[3-(benzenesulfonyloxy)-2-hydroxy-5-nitrophenyl] benzenesulfonate
SMILESO=[N+]([O-])c1cc(OS(=O)(=O)c2ccccc2)c(O)c(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H13NO9S2/c20-18-16(27-29(23,24)14-7-3-1-4-8-14)11-13(19(21)22)12-17(18)28-30(25,26)15-9-5-2-6-10-15/h1-12,20H
InChIKeyMNHUYQJVOUWPGU-UHFFFAOYSA-N
MW451.43 g/mol
LogP2.84
Rot. Bonds7

About [3-(benzenesulfonyloxy)-2-hydroxy-5-nitrophenyl] benzenesulfonate

[3-(benzenesulfonyloxy)-2-hydroxy-5-nitrophenyl] benzenesulfonate (PubChem CID 45113894) has the molecular formula C18H13NO9S2 and a molecular weight of 451.43 g/mol. Its IUPAC name is [3-(benzenesulfonyloxy)-2-hydroxy-5-nitrophenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-(benzenesulfonyloxy)-2-hydroxy-5-nitrophenyl] benzenesulfonate
PubChem CID45113894
Molecular FormulaC18H13NO9S2
Molecular Weight451.43 g/mol
Exact Mass451.00
IUPAC Name[3-(benzenesulfonyloxy)-2-hydroxy-5-nitrophenyl] benzenesulfonate
SMILESO=[N+]([O-])c1cc(OS(=O)(=O)c2ccccc2)c(O)c(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H13NO9S2/c20-18-16(27-29(23,24)14-7-3-1-4-8-14)11-13(19(21)22)12-17(18)28-30(25,26)15-9-5-2-6-10-15/h1-12,20H
InChIKeyMNHUYQJVOUWPGU-UHFFFAOYSA-N
XLogP2.84
TPSA150.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-(4-nitrophenyl)sulfonyloxybenzoic acid
CID 9467333
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
(2-acetamidophenyl) 4-nitrobenzenesulfonate
CID 26947571
(2-nitro-5-propan-2-ylphenyl) benzenesulfonate
CID 168729041
(2-trimethylsilylphenyl) 4-nitrobenzenesulfonate
CID 122380054
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
[2-(4-nitrophenyl)sulfonyloxyphenyl] propanoate
CID 158606265
benzenesulfonyl 4-nitrobenzoate
CID 11197556
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
(3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate
CID 175521219
[2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate
CID 126072907
3-nitrobenzenesulfonic acid
CID 7387

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyloxy)-2-hydroxy-5-nitrophenyl] benzenesulfonate?
The IUPAC name of [3-(benzenesulfonyloxy)-2-hydroxy-5-nitrophenyl] benzenesulfonate (CID 45113894) is [3-(benzenesulfonyloxy)-2-hydroxy-5-nitrophenyl] benzenesulfonate.
What is the SMILES notation for [3-(benzenesulfonyloxy)-2-hydroxy-5-nitrophenyl] benzenesulfonate?
The canonical SMILES for [3-(benzenesulfonyloxy)-2-hydroxy-5-nitrophenyl] benzenesulfonate is O=[N+]([O-])c1cc(OS(=O)(=O)c2ccccc2)c(O)c(OS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [3-(benzenesulfonyloxy)-2-hydroxy-5-nitrophenyl] benzenesulfonate?
The InChIKey is MNHUYQJVOUWPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO9S2/c20-18-16(27-29(23,24)14-7-3-1-4-8-14)11-13(19(21)22)12-17(18)28-30(25,26)15-9-5-2-6-10-15/h1-12,20H.
What are the key properties of [3-(benzenesulfonyloxy)-2-hydroxy-5-nitrophenyl] benzenesulfonate?
[3-(benzenesulfonyloxy)-2-hydroxy-5-nitrophenyl] benzenesulfonate has a molecular weight of 451.43 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyloxy)-2-hydroxy-5-nitrophenyl] benzenesulfonate is sourced from PubChem (CID 45113894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).