(5-methyl-2-oxooxolan-3-yl) 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate

C18H14ClNO6S — CID 55379216

IUPAC(5-methyl-2-oxooxolan-3-yl) 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate
SMILESCC1CC(OC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C18H14ClNO6S/c1-10-8-15(18(22)25-10)26-17(21)14-9-12(20(23)24)4-7-16(14)27-13-5-2-11(19)3-6-13/h2-7,9-10,15H,8H2,1H3
InChIKeyAXCQERHLFKVDHC-UHFFFAOYSA-N
MW407.83 g/mol
LogP4.26
Rot. Bonds5

About (5-methyl-2-oxooxolan-3-yl) 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate

(5-methyl-2-oxooxolan-3-yl) 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate (PubChem CID 55379216) has the molecular formula C18H14ClNO6S and a molecular weight of 407.83 g/mol. Its IUPAC name is (5-methyl-2-oxooxolan-3-yl) 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate.

Molecular Properties

Compound Name(5-methyl-2-oxooxolan-3-yl) 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate
PubChem CID55379216
Molecular FormulaC18H14ClNO6S
Molecular Weight407.83 g/mol
Exact Mass407.02
IUPAC Name(5-methyl-2-oxooxolan-3-yl) 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate
SMILESCC1CC(OC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C18H14ClNO6S/c1-10-8-15(18(22)25-10)26-17(21)14-9-12(20(23)24)4-7-16(14)27-13-5-2-11(19)3-6-13/h2-7,9-10,15H,8H2,1H3
InChIKeyAXCQERHLFKVDHC-UHFFFAOYSA-N
XLogP4.26
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone
CID 5301093
(3S,5R)-3-(2-chloro-4-nitrophenoxy)-5-methyloxolan-2-one
CID 51923271
methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate
CID 91878202
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate
CID 42966574
(4-aminopiperidin-1-yl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone;hydrochloride
CID 119376563
2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide
CID 35022110
1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
CID 91876614
(4-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60630710
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
methyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate
CID 91877768
(3-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60628776
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
CID 139195799

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxooxolan-3-yl) 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate?
The IUPAC name of (5-methyl-2-oxooxolan-3-yl) 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate (CID 55379216) is (5-methyl-2-oxooxolan-3-yl) 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate.
What is the SMILES notation for (5-methyl-2-oxooxolan-3-yl) 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate?
The canonical SMILES for (5-methyl-2-oxooxolan-3-yl) 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate is CC1CC(OC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)C(=O)O1.
What is the InChIKey of (5-methyl-2-oxooxolan-3-yl) 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate?
The InChIKey is AXCQERHLFKVDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO6S/c1-10-8-15(18(22)25-10)26-17(21)14-9-12(20(23)24)4-7-16(14)27-13-5-2-11(19)3-6-13/h2-7,9-10,15H,8H2,1H3.
What are the key properties of (5-methyl-2-oxooxolan-3-yl) 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate?
(5-methyl-2-oxooxolan-3-yl) 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate has a molecular weight of 407.83 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxooxolan-3-yl) 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate is sourced from PubChem (CID 55379216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).