(4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate

C14H10N2O6S — CID 4510777

IUPAC(4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate
SMILESO=C(CSc1ccccc1[N+](=O)[O-])Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N2O6S/c17-14(22-11-7-5-10(6-8-11)15(18)19)9-23-13-4-2-1-3-12(13)16(20)21/h1-8H,9H2
InChIKeyBBCQCLQDVBEPJS-UHFFFAOYSA-N
MW334.31 g/mol
LogP3.20
Rot. Bonds6

About (4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate

(4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate (PubChem CID 4510777) has the molecular formula C14H10N2O6S and a molecular weight of 334.31 g/mol. Its IUPAC name is (4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate
PubChem CID4510777
Molecular FormulaC14H10N2O6S
Molecular Weight334.31 g/mol
Exact Mass334.03
IUPAC Name(4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate
SMILESO=C(CSc1ccccc1[N+](=O)[O-])Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N2O6S/c17-14(22-11-7-5-10(6-8-11)15(18)19)9-23-13-4-2-1-3-12(13)16(20)21/h1-8H,9H2
InChIKeyBBCQCLQDVBEPJS-UHFFFAOYSA-N
XLogP3.20
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(4-nitrophenyl) 2-benzylsulfanylacetate
CID 14410541
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
[(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 887305
(2-nitrophenyl) 2-(4-nitrophenoxy)acetate
CID 3340763
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9161002
CID 174317395
CID 174317395
(4-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 1194476
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992163
[2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992512
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 8946053
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992231

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate?
The IUPAC name of (4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate (CID 4510777) is (4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for (4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate?
The canonical SMILES for (4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate is O=C(CSc1ccccc1[N+](=O)[O-])Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate?
The InChIKey is BBCQCLQDVBEPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O6S/c17-14(22-11-7-5-10(6-8-11)15(18)19)9-23-13-4-2-1-3-12(13)16(20)21/h1-8H,9H2.
What are the key properties of (4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate?
(4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate has a molecular weight of 334.31 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 4510777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).