(2,5-dihydroxyphenyl) 2-nitro-5-sulfanylbenzoate

C13H9NO6S — CID 166436401

IUPAC(2,5-dihydroxyphenyl) 2-nitro-5-sulfanylbenzoate
SMILESO=C(Oc1cc(O)ccc1O)c1cc(S)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO6S/c15-7-1-4-11(16)12(5-7)20-13(17)9-6-8(21)2-3-10(9)14(18)19/h1-6,15-16,21H
InChIKeyKPIFALWFJVXKLQ-UHFFFAOYSA-N
MW307.28 g/mol
LogP2.51
Rot. Bonds3

About (2,5-dihydroxyphenyl) 2-nitro-5-sulfanylbenzoate

(2,5-dihydroxyphenyl) 2-nitro-5-sulfanylbenzoate (PubChem CID 166436401) has the molecular formula C13H9NO6S and a molecular weight of 307.28 g/mol. Its IUPAC name is (2,5-dihydroxyphenyl) 2-nitro-5-sulfanylbenzoate.

Molecular Properties

Compound Name(2,5-dihydroxyphenyl) 2-nitro-5-sulfanylbenzoate
PubChem CID166436401
Molecular FormulaC13H9NO6S
Molecular Weight307.28 g/mol
Exact Mass307.02
IUPAC Name(2,5-dihydroxyphenyl) 2-nitro-5-sulfanylbenzoate
SMILESO=C(Oc1cc(O)ccc1O)c1cc(S)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO6S/c15-7-1-4-11(16)12(5-7)20-13(17)9-6-8(21)2-3-10(9)14(18)19/h1-6,15-16,21H
InChIKeyKPIFALWFJVXKLQ-UHFFFAOYSA-N
XLogP2.51
TPSA109.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2,5-dihydroxyphenyl) 2-nitro-5-sulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-nitro-5-sulfanylbenzoyl) 2-nitro-5-sulfanylbenzenecarboperoxoate
CID 57012042
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
CID 131882464
CID 131882464
2-nitro-5-sulfanylphenol
CID 57204619
4-nitro-3-sulfanylphenol
CID 91873870
(5-hydroxy-2-nitrophenyl)mercury
CID 67545657
2-(2,4-dihydroxybenzoyl)oxy-4-hydroxybenzoic acid
CID 54530363
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
5-hydroxy-N',N'-dimethyl-2-nitrobenzohydrazide
CID 107076386
N,N-diethyl-5-hydroxy-2-nitrobenzamide
CID 102740327
1-(2-nitro-5-sulfanylphenyl)propan-2-one
CID 131211757
4-nitro-3-(trifluoromethoxy)benzenethiol
CID 171028794

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxyphenyl) 2-nitro-5-sulfanylbenzoate?
The IUPAC name of (2,5-dihydroxyphenyl) 2-nitro-5-sulfanylbenzoate (CID 166436401) is (2,5-dihydroxyphenyl) 2-nitro-5-sulfanylbenzoate.
What is the SMILES notation for (2,5-dihydroxyphenyl) 2-nitro-5-sulfanylbenzoate?
The canonical SMILES for (2,5-dihydroxyphenyl) 2-nitro-5-sulfanylbenzoate is O=C(Oc1cc(O)ccc1O)c1cc(S)ccc1[N+](=O)[O-].
What is the InChIKey of (2,5-dihydroxyphenyl) 2-nitro-5-sulfanylbenzoate?
The InChIKey is KPIFALWFJVXKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO6S/c15-7-1-4-11(16)12(5-7)20-13(17)9-6-8(21)2-3-10(9)14(18)19/h1-6,15-16,21H.
What are the key properties of (2,5-dihydroxyphenyl) 2-nitro-5-sulfanylbenzoate?
(2,5-dihydroxyphenyl) 2-nitro-5-sulfanylbenzoate has a molecular weight of 307.28 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxyphenyl) 2-nitro-5-sulfanylbenzoate is sourced from PubChem (CID 166436401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).