[2-[2-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate;[2-[3-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate

C32H26N2O12S2 — CID 90913691

IUPAC[2-[2-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate;[2-[3-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Sc1cccc(CO[N+](=O)[O-])c1.CC(=O)Oc1ccccc1C(=O)Sc1ccccc1CO[N+](=O)[O-]
InChIInChI=1S/2C16H13NO6S/c1-11(18)23-14-8-4-3-7-13(14)16(19)24-15-9-5-2-6-12(15)10-22-17(20)21;1-11(18)23-15-8-3-2-7-14(15)16(19)24-13-6-4-5-12(9-13)10-22-17(20)21/h2*2-9H,10H2,1H3
InChIKeyMBZJNIAJBGWXNV-UHFFFAOYSA-N
MW694.70 g/mol
LogP6.51
Rot. Bonds12

About [2-[2-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate;[2-[3-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate

[2-[2-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate;[2-[3-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate (PubChem CID 90913691) has the molecular formula C32H26N2O12S2 and a molecular weight of 694.70 g/mol. Its IUPAC name is [2-[2-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate;[2-[3-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate.

Molecular Properties

Compound Name[2-[2-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate;[2-[3-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate
PubChem CID90913691
Molecular FormulaC32H26N2O12S2
Molecular Weight694.70 g/mol
Exact Mass694.09
IUPAC Name[2-[2-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate;[2-[3-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Sc1cccc(CO[N+](=O)[O-])c1.CC(=O)Oc1ccccc1C(=O)Sc1ccccc1CO[N+](=O)[O-]
InChIInChI=1S/2C16H13NO6S/c1-11(18)23-14-8-4-3-7-13(14)16(19)24-15-9-5-2-6-12(15)10-22-17(20)21;1-11(18)23-15-8-3-2-7-14(15)16(19)24-13-6-4-5-12(9-13)10-22-17(20)21/h2*2-9H,10H2,1H3
InChIKeyMBZJNIAJBGWXNV-UHFFFAOYSA-N
XLogP6.51
TPSA191.48 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.70
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate
CID 11738993
[3-(nitrooxymethyl)phenyl] 2-methoxybenzoate
CID 144902850
2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid
CID 16747516
[(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(nitrooxymethyl)benzoate
CID 44542788
hypochlorous acid;[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-acetyloxybenzoate
CID 158124338
2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate
CID 87410519
[3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate
CID 57485100
[2-[2-[4-(nitromethyl)phenyl]acetyl]phenyl] acetate
CID 158109054
[4-(nitrooxymethyl)phenyl] 2-acetyloxy-5-fluorobenzoate
CID 122461915
2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid
CID 122184874
[2-(5-nitrooxypentylcarbamoyl)phenyl] acetate
CID 69089144
[2-(4,4-dinitrooxybutanoyl)phenyl] acetate
CID 157185999

Frequently Asked Questions

What is the IUPAC name of [2-[2-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate;[2-[3-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate?
The IUPAC name of [2-[2-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate;[2-[3-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate (CID 90913691) is [2-[2-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate;[2-[3-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate.
What is the SMILES notation for [2-[2-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate;[2-[3-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate?
The canonical SMILES for [2-[2-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate;[2-[3-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate is CC(=O)Oc1ccccc1C(=O)Sc1cccc(CO[N+](=O)[O-])c1.CC(=O)Oc1ccccc1C(=O)Sc1ccccc1CO[N+](=O)[O-].
What is the InChIKey of [2-[2-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate;[2-[3-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate?
The InChIKey is MBZJNIAJBGWXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H13NO6S/c1-11(18)23-14-8-4-3-7-13(14)16(19)24-15-9-5-2-6-12(15)10-22-17(20)21;1-11(18)23-15-8-3-2-7-14(15)16(19)24-13-6-4-5-12(9-13)10-22-17(20)21/h2*2-9H,10H2,1H3.
What are the key properties of [2-[2-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate;[2-[3-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate?
[2-[2-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate;[2-[3-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate has a molecular weight of 694.70 g/mol, XLogP of 6.51, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate;[2-[3-(nitrooxymethyl)phenyl]sulfanylcarbonylphenyl] acetate is sourced from PubChem (CID 90913691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).