chloroform;4-chloro-3-(4-methoxyphenyl)sulfonylquinoline-6-carbonyl chloride;3-(4-methoxyphenyl)sulfonyl-4-oxo-1H-quinoline-6-carboxylic acid;oxalyl dichloride

C37H25Cl7N2O12S2 — CID 158429860

IUPACchloroform;4-chloro-3-(4-methoxyphenyl)sulfonylquinoline-6-carbonyl chloride;3-(4-methoxyphenyl)sulfonyl-4-oxo-1H-quinoline-6-carboxylic acid;oxalyl dichloride
SMILESCOc1ccc(S(=O)(=O)c2c[nH]c3ccc(C(=O)O)cc3c2=O)cc1.COc1ccc(S(=O)(=O)c2cnc3ccc(C(=O)Cl)cc3c2Cl)cc1.ClC(Cl)Cl.O=C(Cl)C(=O)Cl
InChIInChI=1S/C17H11Cl2NO4S.C17H13NO6S.C2Cl2O2.CHCl3/c1-24-11-3-5-12(6-4-11)25(22,23)15-9-20-14-7-2-10(17(19)21)8-13(14)16(15)18;1-24-11-3-5-12(6-4-11)25(22,23)15-9-18-14-7-2-10(17(20)21)8-13(14)16(15)19;3-1(5)2(4)6;2-1(3)4/h2-9H,1H3;2-9H,1H3,(H,18,19)(H,20,21);;1H
InChIKeyHBNFFLTXFWLURO-UHFFFAOYSA-N
MW1001.91 g/mol
LogP8.68
Rot. Bonds9

About chloroform;4-chloro-3-(4-methoxyphenyl)sulfonylquinoline-6-carbonyl chloride;3-(4-methoxyphenyl)sulfonyl-4-oxo-1H-quinoline-6-carboxylic acid;oxalyl dichloride

chloroform;4-chloro-3-(4-methoxyphenyl)sulfonylquinoline-6-carbonyl chloride;3-(4-methoxyphenyl)sulfonyl-4-oxo-1H-quinoline-6-carboxylic acid;oxalyl dichloride (PubChem CID 158429860) has the molecular formula C37H25Cl7N2O12S2 and a molecular weight of 1001.91 g/mol. Its IUPAC name is chloroform;4-chloro-3-(4-methoxyphenyl)sulfonylquinoline-6-carbonyl chloride;3-(4-methoxyphenyl)sulfonyl-4-oxo-1H-quinoline-6-carboxylic acid;oxalyl dichloride.

Molecular Properties

Compound Namechloroform;4-chloro-3-(4-methoxyphenyl)sulfonylquinoline-6-carbonyl chloride;3-(4-methoxyphenyl)sulfonyl-4-oxo-1H-quinoline-6-carboxylic acid;oxalyl dichloride
PubChem CID158429860
Molecular FormulaC37H25Cl7N2O12S2
Molecular Weight1001.91 g/mol
Exact Mass997.87
IUPAC Namechloroform;4-chloro-3-(4-methoxyphenyl)sulfonylquinoline-6-carbonyl chloride;3-(4-methoxyphenyl)sulfonyl-4-oxo-1H-quinoline-6-carboxylic acid;oxalyl dichloride
SMILESCOc1ccc(S(=O)(=O)c2c[nH]c3ccc(C(=O)O)cc3c2=O)cc1.COc1ccc(S(=O)(=O)c2cnc3ccc(C(=O)Cl)cc3c2Cl)cc1.ClC(Cl)Cl.O=C(Cl)C(=O)Cl
InChIInChI=1S/C17H11Cl2NO4S.C17H13NO6S.C2Cl2O2.CHCl3/c1-24-11-3-5-12(6-4-11)25(22,23)15-9-20-14-7-2-10(17(19)21)8-13(14)16(15)18;1-24-11-3-5-12(6-4-11)25(22,23)15-9-18-14-7-2-10(17(20)21)8-13(14)16(15)19;3-1(5)2(4)6;2-1(3)4/h2-9H,1H3;2-9H,1H3,(H,18,19)(H,20,21);;1H
InChIKeyHBNFFLTXFWLURO-UHFFFAOYSA-N
XLogP8.68
TPSA221.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.91
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-3-(4-methoxyphenyl)sulfonyl-1H-quinolin-4-one
CID 2137956
7-chloro-3-(4-chlorophenyl)sulfonyl-1H-quinolin-4-one;4,7-dichloro-3-(4-chlorophenyl)sulfonylquinoline
CID 159233601
3-(3,4-dimethoxyphenyl)sulfonyl-6-methoxy-1H-quinolin-4-one
CID 22425109
4-chloro-3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinoline
CID 56923475
8-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-9-one
CID 163347228
4-chloro-3-(3-fluoro-4-methylphenyl)sulfonyl-6-methoxyquinoline
CID 91895097
[6-methoxy-4-(4-methoxyphenyl)sulfonylquinolin-3-yl]-(4-methoxyphenyl)methanone
CID 2137538
3-(4-chlorophenyl)sulfonyl-6-methyl-1H-quinolin-4-one
CID 2136458
6-ethoxy-3-(4-ethylphenyl)sulfonyl-1H-quinolin-4-one
CID 18590251
[6-chloro-4-(4-methoxyphenyl)sulfonylquinolin-3-yl]-phenylmethanone
CID 2137534
6-methoxy-4-oxo-1H-quinoline-3-carbonyl chloride
CID 172818183
(4-chloro-6-methoxyquinolin-3-yl)-(4-methoxyphenyl)methanone
CID 53491110

Frequently Asked Questions

What is the IUPAC name of chloroform;4-chloro-3-(4-methoxyphenyl)sulfonylquinoline-6-carbonyl chloride;3-(4-methoxyphenyl)sulfonyl-4-oxo-1H-quinoline-6-carboxylic acid;oxalyl dichloride?
The IUPAC name of chloroform;4-chloro-3-(4-methoxyphenyl)sulfonylquinoline-6-carbonyl chloride;3-(4-methoxyphenyl)sulfonyl-4-oxo-1H-quinoline-6-carboxylic acid;oxalyl dichloride (CID 158429860) is chloroform;4-chloro-3-(4-methoxyphenyl)sulfonylquinoline-6-carbonyl chloride;3-(4-methoxyphenyl)sulfonyl-4-oxo-1H-quinoline-6-carboxylic acid;oxalyl dichloride.
What is the SMILES notation for chloroform;4-chloro-3-(4-methoxyphenyl)sulfonylquinoline-6-carbonyl chloride;3-(4-methoxyphenyl)sulfonyl-4-oxo-1H-quinoline-6-carboxylic acid;oxalyl dichloride?
The canonical SMILES for chloroform;4-chloro-3-(4-methoxyphenyl)sulfonylquinoline-6-carbonyl chloride;3-(4-methoxyphenyl)sulfonyl-4-oxo-1H-quinoline-6-carboxylic acid;oxalyl dichloride is COc1ccc(S(=O)(=O)c2c[nH]c3ccc(C(=O)O)cc3c2=O)cc1.COc1ccc(S(=O)(=O)c2cnc3ccc(C(=O)Cl)cc3c2Cl)cc1.ClC(Cl)Cl.O=C(Cl)C(=O)Cl.
What is the InChIKey of chloroform;4-chloro-3-(4-methoxyphenyl)sulfonylquinoline-6-carbonyl chloride;3-(4-methoxyphenyl)sulfonyl-4-oxo-1H-quinoline-6-carboxylic acid;oxalyl dichloride?
The InChIKey is HBNFFLTXFWLURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO4S.C17H13NO6S.C2Cl2O2.CHCl3/c1-24-11-3-5-12(6-4-11)25(22,23)15-9-20-14-7-2-10(17(19)21)8-13(14)16(15)18;1-24-11-3-5-12(6-4-11)25(22,23)15-9-18-14-7-2-10(17(20)21)8-13(14)16(15)19;3-1(5)2(4)6;2-1(3)4/h2-9H,1H3;2-9H,1H3,(H,18,19)(H,20,21);;1H.
What are the key properties of chloroform;4-chloro-3-(4-methoxyphenyl)sulfonylquinoline-6-carbonyl chloride;3-(4-methoxyphenyl)sulfonyl-4-oxo-1H-quinoline-6-carboxylic acid;oxalyl dichloride?
chloroform;4-chloro-3-(4-methoxyphenyl)sulfonylquinoline-6-carbonyl chloride;3-(4-methoxyphenyl)sulfonyl-4-oxo-1H-quinoline-6-carboxylic acid;oxalyl dichloride has a molecular weight of 1001.91 g/mol, XLogP of 8.68, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;4-chloro-3-(4-methoxyphenyl)sulfonylquinoline-6-carbonyl chloride;3-(4-methoxyphenyl)sulfonyl-4-oxo-1H-quinoline-6-carboxylic acid;oxalyl dichloride is sourced from PubChem (CID 158429860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).