[1-(4-chlorobenzoyl)-5-methoxyindazol-3-yl]methanesulfinic acid

C16H13ClN2O4S — CID 123883844

IUPAC[1-(4-chlorobenzoyl)-5-methoxyindazol-3-yl]methanesulfinic acid
SMILESCOc1ccc2c(c1)c(CS(=O)O)nn2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O4S/c1-23-12-6-7-15-13(8-12)14(9-24(21)22)18-19(15)16(20)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,21,22)
InChIKeyDGQXGLGOOPORDJ-UHFFFAOYSA-N
MW364.81 g/mol
LogP3.11
Rot. Bonds4

About [1-(4-chlorobenzoyl)-5-methoxyindazol-3-yl]methanesulfinic acid

[1-(4-chlorobenzoyl)-5-methoxyindazol-3-yl]methanesulfinic acid (PubChem CID 123883844) has the molecular formula C16H13ClN2O4S and a molecular weight of 364.81 g/mol. Its IUPAC name is [1-(4-chlorobenzoyl)-5-methoxyindazol-3-yl]methanesulfinic acid.

Molecular Properties

Compound Name[1-(4-chlorobenzoyl)-5-methoxyindazol-3-yl]methanesulfinic acid
PubChem CID123883844
Molecular FormulaC16H13ClN2O4S
Molecular Weight364.81 g/mol
Exact Mass364.03
IUPAC Name[1-(4-chlorobenzoyl)-5-methoxyindazol-3-yl]methanesulfinic acid
SMILESCOc1ccc2c(c1)c(CS(=O)O)nn2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O4S/c1-23-12-6-7-15-13(8-12)14(9-24(21)22)18-19(15)16(20)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,21,22)
InChIKeyDGQXGLGOOPORDJ-UHFFFAOYSA-N
XLogP3.11
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate
CID 70587994
potassium;[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl] acetate;hydride
CID 173442022
(4-chlorophenyl)-[3-(2,3-dihydroxypropyl)-5-methoxy-2-methylindol-1-yl]methanone
CID 154158103
azane;bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);platinum(4+);dichloride
CID 86298531
S-(2,5-dichlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethanethioate
CID 22765709
1-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1-hydroxy-3-methylurea
CID 15027397
(Z)-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethoxyimino-(dimethylamino)-oxidoazanium
CID 11340481
[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methoxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone
CID 11641115
[1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 2,5-dichlorobenzenesulfonate
CID 110169701
N'-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]propanehydrazide
CID 2476194

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorobenzoyl)-5-methoxyindazol-3-yl]methanesulfinic acid?
The IUPAC name of [1-(4-chlorobenzoyl)-5-methoxyindazol-3-yl]methanesulfinic acid (CID 123883844) is [1-(4-chlorobenzoyl)-5-methoxyindazol-3-yl]methanesulfinic acid.
What is the SMILES notation for [1-(4-chlorobenzoyl)-5-methoxyindazol-3-yl]methanesulfinic acid?
The canonical SMILES for [1-(4-chlorobenzoyl)-5-methoxyindazol-3-yl]methanesulfinic acid is COc1ccc2c(c1)c(CS(=O)O)nn2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorobenzoyl)-5-methoxyindazol-3-yl]methanesulfinic acid?
The InChIKey is DGQXGLGOOPORDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O4S/c1-23-12-6-7-15-13(8-12)14(9-24(21)22)18-19(15)16(20)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of [1-(4-chlorobenzoyl)-5-methoxyindazol-3-yl]methanesulfinic acid?
[1-(4-chlorobenzoyl)-5-methoxyindazol-3-yl]methanesulfinic acid has a molecular weight of 364.81 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorobenzoyl)-5-methoxyindazol-3-yl]methanesulfinic acid is sourced from PubChem (CID 123883844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).