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

C20H21ClNO7S- — CID 175264519

IUPAC[3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinate
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)/p-1
InChIKeyOHRPVLPMFBATAV-UHFFFAOYSA-M
MW454.91 g/mol
LogP2.37
Rot. Bonds8

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

[3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinate (PubChem CID 175264519) has the molecular formula C20H21ClNO7S- and a molecular weight of 454.91 g/mol. Its IUPAC name is [3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinate
PubChem CID175264519
Molecular FormulaC20H21ClNO7S-
Molecular Weight454.91 g/mol
Exact Mass454.07
IUPAC Name[3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinate
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)/p-1
InChIKeyOHRPVLPMFBATAV-UHFFFAOYSA-M
XLogP2.37
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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]methanesulfinate?
The IUPAC name of [3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinate (CID 175264519) is [3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinate.
What is the SMILES notation for [3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinate?
The canonical SMILES for [3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinate 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]methanesulfinate?
The InChIKey is OHRPVLPMFBATAV-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of [3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinate?
[3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinate has a molecular weight of 454.91 g/mol, XLogP of 2.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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]methanesulfinate is sourced from PubChem (CID 175264519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).