CID 139732822

C15H14NO4S+ — CID 139732822

IUPAC—
SMILESC[S+](=O)(CC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C15H14NO4S/c1-21(20,14-5-3-2-4-6-14)11-15(17)12-7-9-13(10-8-12)16(18)19/h2-10H,11H2,1H3/q+1
InChIKeyIJWYIZRQTBZSBX-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.97
Rot. Bonds5

About CID 139732822

CID 139732822 (PubChem CID 139732822) has the molecular formula C15H14NO4S+ and a molecular weight of 304.35 g/mol.

Molecular Properties

Compound NameCID 139732822
PubChem CID139732822
Molecular FormulaC15H14NO4S+
Molecular Weight304.35 g/mol
Exact Mass304.06
IUPAC Name—
SMILESC[S+](=O)(CC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C15H14NO4S/c1-21(20,14-5-3-2-4-6-14)11-15(17)12-7-9-13(10-8-12)16(18)19/h2-10H,11H2,1H3/q+1
InChIKeyIJWYIZRQTBZSBX-UHFFFAOYSA-N
XLogP2.97
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 160968328
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CID 61077720
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CID 825773
1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone
CID 82101560
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CID 175319577
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carbonic acid;nitrobenzene
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Frequently Asked Questions

What is the IUPAC name of CID 139732822?
The IUPAC name of CID 139732822 (CID 139732822) is not available.
What is the SMILES notation for CID 139732822?
The canonical SMILES for CID 139732822 is C[S+](=O)(CC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of CID 139732822?
The InChIKey is IJWYIZRQTBZSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14NO4S/c1-21(20,14-5-3-2-4-6-14)11-15(17)12-7-9-13(10-8-12)16(18)19/h2-10H,11H2,1H3/q+1.
What are the key properties of CID 139732822?
CID 139732822 has a molecular weight of 304.35 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139732822 is sourced from PubChem (CID 139732822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).