6-[(3-nitrophenyl)methoxy]-1,3-benzoxathiol-2-one

C14H9NO5S — CID 166637419

IUPAC6-[(3-nitrophenyl)methoxy]-1,3-benzoxathiol-2-one
SMILESO=c1oc2cc(OCc3cccc([N+](=O)[O-])c3)ccc2s1
InChIInChI=1S/C14H9NO5S/c16-14-20-12-7-11(4-5-13(12)21-14)19-8-9-2-1-3-10(6-9)15(17)18/h1-7H,8H2
InChIKeyDFMHSHKXNJDAPN-UHFFFAOYSA-N
MW303.30 g/mol
LogP3.34
Rot. Bonds4

About 6-[(3-nitrophenyl)methoxy]-1,3-benzoxathiol-2-one

6-[(3-nitrophenyl)methoxy]-1,3-benzoxathiol-2-one (PubChem CID 166637419) has the molecular formula C14H9NO5S and a molecular weight of 303.30 g/mol. Its IUPAC name is 6-[(3-nitrophenyl)methoxy]-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name6-[(3-nitrophenyl)methoxy]-1,3-benzoxathiol-2-one
PubChem CID166637419
Molecular FormulaC14H9NO5S
Molecular Weight303.30 g/mol
Exact Mass303.02
IUPAC Name6-[(3-nitrophenyl)methoxy]-1,3-benzoxathiol-2-one
SMILESO=c1oc2cc(OCc3cccc([N+](=O)[O-])c3)ccc2s1
InChIInChI=1S/C14H9NO5S/c16-14-20-12-7-11(4-5-13(12)21-14)19-8-9-2-1-3-10(6-9)15(17)18/h1-7H,8H2
InChIKeyDFMHSHKXNJDAPN-UHFFFAOYSA-N
XLogP3.34
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
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 6-[(3-nitrophenyl)methoxy]-1,3-benzoxathiol-2-one?
The IUPAC name of 6-[(3-nitrophenyl)methoxy]-1,3-benzoxathiol-2-one (CID 166637419) is 6-[(3-nitrophenyl)methoxy]-1,3-benzoxathiol-2-one.
What is the SMILES notation for 6-[(3-nitrophenyl)methoxy]-1,3-benzoxathiol-2-one?
The canonical SMILES for 6-[(3-nitrophenyl)methoxy]-1,3-benzoxathiol-2-one is O=c1oc2cc(OCc3cccc([N+](=O)[O-])c3)ccc2s1.
What is the InChIKey of 6-[(3-nitrophenyl)methoxy]-1,3-benzoxathiol-2-one?
The InChIKey is DFMHSHKXNJDAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO5S/c16-14-20-12-7-11(4-5-13(12)21-14)19-8-9-2-1-3-10(6-9)15(17)18/h1-7H,8H2.
What are the key properties of 6-[(3-nitrophenyl)methoxy]-1,3-benzoxathiol-2-one?
6-[(3-nitrophenyl)methoxy]-1,3-benzoxathiol-2-one has a molecular weight of 303.30 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-nitrophenyl)methoxy]-1,3-benzoxathiol-2-one is sourced from PubChem (CID 166637419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).