(2-nitrophenyl)sulfanyl 2-(4-chlorophenyl)acetate

C14H10ClNO4S — CID 70381905

IUPAC(2-nitrophenyl)sulfanyl 2-(4-chlorophenyl)acetate
SMILESO=C(Cc1ccc(Cl)cc1)OSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClNO4S/c15-11-7-5-10(6-8-11)9-14(17)20-21-13-4-2-1-3-12(13)16(18)19/h1-8H,9H2
InChIKeySCBPFOJMGIUIGS-UHFFFAOYSA-N
MW323.76 g/mol
LogP4.04
Rot. Bonds5

About (2-nitrophenyl)sulfanyl 2-(4-chlorophenyl)acetate

(2-nitrophenyl)sulfanyl 2-(4-chlorophenyl)acetate (PubChem CID 70381905) has the molecular formula C14H10ClNO4S and a molecular weight of 323.76 g/mol. Its IUPAC name is (2-nitrophenyl)sulfanyl 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name(2-nitrophenyl)sulfanyl 2-(4-chlorophenyl)acetate
PubChem CID70381905
Molecular FormulaC14H10ClNO4S
Molecular Weight323.76 g/mol
Exact Mass323.00
IUPAC Name(2-nitrophenyl)sulfanyl 2-(4-chlorophenyl)acetate
SMILESO=C(Cc1ccc(Cl)cc1)OSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClNO4S/c15-11-7-5-10(6-8-11)9-14(17)20-21-13-4-2-1-3-12(13)16(18)19/h1-8H,9H2
InChIKeySCBPFOJMGIUIGS-UHFFFAOYSA-N
XLogP4.04
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)sulfanyl 2-(4-chlorophenyl)acetate?
The IUPAC name of (2-nitrophenyl)sulfanyl 2-(4-chlorophenyl)acetate (CID 70381905) is (2-nitrophenyl)sulfanyl 2-(4-chlorophenyl)acetate.
What is the SMILES notation for (2-nitrophenyl)sulfanyl 2-(4-chlorophenyl)acetate?
The canonical SMILES for (2-nitrophenyl)sulfanyl 2-(4-chlorophenyl)acetate is O=C(Cc1ccc(Cl)cc1)OSc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)sulfanyl 2-(4-chlorophenyl)acetate?
The InChIKey is SCBPFOJMGIUIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4S/c15-11-7-5-10(6-8-11)9-14(17)20-21-13-4-2-1-3-12(13)16(18)19/h1-8H,9H2.
What are the key properties of (2-nitrophenyl)sulfanyl 2-(4-chlorophenyl)acetate?
(2-nitrophenyl)sulfanyl 2-(4-chlorophenyl)acetate has a molecular weight of 323.76 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)sulfanyl 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 70381905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).