[3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinic acid

C20H22ClNO7S — CID 175264520

IUPAC[3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinic acid
SMILESCCOCC1CC(c2c(CS(=O)O)ccc(C(=O)C3C(=O)CCCC3=O)c2Cl)=NO1
InChIInChI=1S/C20H22ClNO7S/c1-2-28-9-12-8-14(22-29-12)17-11(10-30(26)27)6-7-13(19(17)21)20(25)18-15(23)4-3-5-16(18)24/h6-7,12,18H,2-5,8-10H2,1H3,(H,26,27)
InChIKeyOHRPVLPMFBATAV-UHFFFAOYSA-N
MW455.92 g/mol
LogP2.71
Rot. Bonds8

About [3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinic acid

[3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinic acid (PubChem CID 175264520) has the molecular formula C20H22ClNO7S and a molecular weight of 455.92 g/mol. Its IUPAC name is [3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinic acid
PubChem CID175264520
Molecular FormulaC20H22ClNO7S
Molecular Weight455.92 g/mol
Exact Mass455.08
IUPAC Name[3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinic acid
SMILESCCOCC1CC(c2c(CS(=O)O)ccc(C(=O)C3C(=O)CCCC3=O)c2Cl)=NO1
InChIInChI=1S/C20H22ClNO7S/c1-2-28-9-12-8-14(22-29-12)17-11(10-30(26)27)6-7-13(19(17)21)20(25)18-15(23)4-3-5-16(18)24/h6-7,12,18H,2-5,8-10H2,1H3,(H,26,27)
InChIKeyOHRPVLPMFBATAV-UHFFFAOYSA-N
XLogP2.71
TPSA119.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinic acid?
The IUPAC name of [3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinic acid (CID 175264520) is [3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinic acid is CCOCC1CC(c2c(CS(=O)O)ccc(C(=O)C3C(=O)CCCC3=O)c2Cl)=NO1.
What is the InChIKey of [3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinic acid?
The InChIKey is OHRPVLPMFBATAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO7S/c1-2-28-9-12-8-14(22-29-12)17-11(10-30(26)27)6-7-13(19(17)21)20(25)18-15(23)4-3-5-16(18)24/h6-7,12,18H,2-5,8-10H2,1H3,(H,26,27).
What are the key properties of [3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinic acid?
[3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinic acid has a molecular weight of 455.92 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 175264520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).