[4-(1,3-dithiolan-2-yl)phenyl] 4-chloro-3-nitrobenzoate

C16H12ClNO4S2 — CID 7581317

IUPAC[4-(1,3-dithiolan-2-yl)phenyl] 4-chloro-3-nitrobenzoate
SMILESO=C(Oc1ccc(C2SCCS2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12ClNO4S2/c17-13-6-3-11(9-14(13)18(20)21)15(19)22-12-4-1-10(2-5-12)16-23-7-8-24-16/h1-6,9,16H,7-8H2
InChIKeyIKJQRFAXZPZFEL-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.95
Rot. Bonds4

About [4-(1,3-dithiolan-2-yl)phenyl] 4-chloro-3-nitrobenzoate

[4-(1,3-dithiolan-2-yl)phenyl] 4-chloro-3-nitrobenzoate (PubChem CID 7581317) has the molecular formula C16H12ClNO4S2 and a molecular weight of 381.86 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)phenyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)phenyl] 4-chloro-3-nitrobenzoate
PubChem CID7581317
Molecular FormulaC16H12ClNO4S2
Molecular Weight381.86 g/mol
Exact Mass380.99
IUPAC Name[4-(1,3-dithiolan-2-yl)phenyl] 4-chloro-3-nitrobenzoate
SMILESO=C(Oc1ccc(C2SCCS2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12ClNO4S2/c17-13-6-3-11(9-14(13)18(20)21)15(19)22-12-4-1-10(2-5-12)16-23-7-8-24-16/h1-6,9,16H,7-8H2
InChIKeyIKJQRFAXZPZFEL-UHFFFAOYSA-N
XLogP4.95
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.95
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 1298893
(1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate
CID 60631318
(4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate
CID 3307499
[4-(1,3-dithiolan-2-yl)phenyl] 2-chloro-6-fluorobenzoate
CID 2743351
(4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 2926520
[[amino-[4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl]methylidene]amino] 2,2-dimethylpropanoate
CID 2743413
[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471389
[(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate
CID 2129487
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-nitrobenzoate
CID 7992826
(4-chloro-3-nitrophenyl) carbamate
CID 175197742
(4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate
CID 4812655
(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate
CID 8910540

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] 4-chloro-3-nitrobenzoate (CID 7581317) is [4-(1,3-dithiolan-2-yl)phenyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)phenyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)phenyl] 4-chloro-3-nitrobenzoate is O=C(Oc1ccc(C2SCCS2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)phenyl] 4-chloro-3-nitrobenzoate?
The InChIKey is IKJQRFAXZPZFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO4S2/c17-13-6-3-11(9-14(13)18(20)21)15(19)22-12-4-1-10(2-5-12)16-23-7-8-24-16/h1-6,9,16H,7-8H2.
What are the key properties of [4-(1,3-dithiolan-2-yl)phenyl] 4-chloro-3-nitrobenzoate?
[4-(1,3-dithiolan-2-yl)phenyl] 4-chloro-3-nitrobenzoate has a molecular weight of 381.86 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)phenyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 7581317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).