2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid

C15H11NO5S — CID 2807541

IUPAC2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11NO5S/c17-13(10-4-3-5-11(8-10)16(20)21)9-22-14-7-2-1-6-12(14)15(18)19/h1-8H,9H2,(H,18,19)
InChIKeyDTQZERMRFCQRDA-UHFFFAOYSA-N
MW317.32 g/mol
LogP3.27
Rot. Bonds6

About 2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid

2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 2807541) has the molecular formula C15H11NO5S and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID2807541
Molecular FormulaC15H11NO5S
Molecular Weight317.32 g/mol
Exact Mass317.04
IUPAC Name2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11NO5S/c17-13(10-4-3-5-11(8-10)16(20)21)9-22-14-7-2-1-6-12(14)15(18)19/h1-8H,9H2,(H,18,19)
InChIKeyDTQZERMRFCQRDA-UHFFFAOYSA-N
XLogP3.27
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid (CID 2807541) is 2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid is O=C(CSc1ccccc1C(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is DTQZERMRFCQRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5S/c17-13(10-4-3-5-11(8-10)16(20)21)9-22-14-7-2-1-6-12(14)15(18)19/h1-8H,9H2,(H,18,19).
What are the key properties of 2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid?
2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 317.32 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 2807541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).