4-(1,3-benzoxazol-2-ylsulfanyl)-3-nitrobenzoic acid

C14H8N2O5S — CID 801321

IUPAC4-(1,3-benzoxazol-2-ylsulfanyl)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(Sc2nc3ccccc3o2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8N2O5S/c17-13(18)8-5-6-12(10(7-8)16(19)20)22-14-15-9-3-1-2-4-11(9)21-14/h1-7H,(H,17,18)
InChIKeyRQKBFPNFGQMXSC-UHFFFAOYSA-N
MW316.29 g/mol
LogP3.59
Rot. Bonds4

About 4-(1,3-benzoxazol-2-ylsulfanyl)-3-nitrobenzoic acid

4-(1,3-benzoxazol-2-ylsulfanyl)-3-nitrobenzoic acid (PubChem CID 801321) has the molecular formula C14H8N2O5S and a molecular weight of 316.29 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanyl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanyl)-3-nitrobenzoic acid
PubChem CID801321
Molecular FormulaC14H8N2O5S
Molecular Weight316.29 g/mol
Exact Mass316.02
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanyl)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(Sc2nc3ccccc3o2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8N2O5S/c17-13(18)8-5-6-12(10(7-8)16(19)20)22-14-15-9-3-1-2-4-11(9)21-14/h1-7H,(H,17,18)
InChIKeyRQKBFPNFGQMXSC-UHFFFAOYSA-N
XLogP3.59
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-(1,3-benzoxazol-2-ylsulfanyl)-3-nitrobenzoic acid?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-3-nitrobenzoic acid (CID 801321) is 4-(1,3-benzoxazol-2-ylsulfanyl)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanyl)-3-nitrobenzoic acid?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanyl)-3-nitrobenzoic acid is O=C(O)c1ccc(Sc2nc3ccccc3o2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanyl)-3-nitrobenzoic acid?
The InChIKey is RQKBFPNFGQMXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O5S/c17-13(18)8-5-6-12(10(7-8)16(19)20)22-14-15-9-3-1-2-4-11(9)21-14/h1-7H,(H,17,18).
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanyl)-3-nitrobenzoic acid?
4-(1,3-benzoxazol-2-ylsulfanyl)-3-nitrobenzoic acid has a molecular weight of 316.29 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanyl)-3-nitrobenzoic acid is sourced from PubChem (CID 801321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).