sodium 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]-3-oxocyclohexen-1-olate

C19H20ClNaO8S — CID 90014538

IUPACsodium 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]-3-oxocyclohexen-1-olate
SMILESCS(=O)(=O)c1ccc(C(=O)C2=C([O-])CCCC2=O)c(Cl)c1OCCC1OCCO1.[Na+]
InChIInChI=1S/C19H21ClO8S.Na/c1-29(24,25)14-6-5-11(18(23)16-12(21)3-2-4-13(16)22)17(20)19(14)28-8-7-15-26-9-10-27-15;/h5-6,15,21H,2-4,7-10H2,1H3;/q;+1/p-1
InChIKeyNVRCUTOGBXRVOW-UHFFFAOYSA-M
MW466.87 g/mol
LogP-1.56
Rot. Bonds7

About sodium 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]-3-oxocyclohexen-1-olate

sodium 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]-3-oxocyclohexen-1-olate (PubChem CID 90014538) has the molecular formula C19H20ClNaO8S and a molecular weight of 466.87 g/mol. Its IUPAC name is sodium 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]-3-oxocyclohexen-1-olate.

Molecular Properties

Compound Namesodium 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]-3-oxocyclohexen-1-olate
PubChem CID90014538
Molecular FormulaC19H20ClNaO8S
Molecular Weight466.87 g/mol
Exact Mass466.05
IUPAC Namesodium 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]-3-oxocyclohexen-1-olate
SMILESCS(=O)(=O)c1ccc(C(=O)C2=C([O-])CCCC2=O)c(Cl)c1OCCC1OCCO1.[Na+]
InChIInChI=1S/C19H21ClO8S.Na/c1-29(24,25)14-6-5-11(18(23)16-12(21)3-2-4-13(16)22)17(20)19(14)28-8-7-15-26-9-10-27-15;/h5-6,15,21H,2-4,7-10H2,1H3;/q;+1/p-1
InChIKeyNVRCUTOGBXRVOW-UHFFFAOYSA-M
XLogP-1.56
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.87
LogP ≤ 5-1.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]-3-oxocyclohexen-1-olate?
The IUPAC name of sodium 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]-3-oxocyclohexen-1-olate (CID 90014538) is sodium 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]-3-oxocyclohexen-1-olate.
What is the SMILES notation for sodium 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]-3-oxocyclohexen-1-olate?
The canonical SMILES for sodium 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]-3-oxocyclohexen-1-olate is CS(=O)(=O)c1ccc(C(=O)C2=C([O-])CCCC2=O)c(Cl)c1OCCC1OCCO1.[Na+].
What is the InChIKey of sodium 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]-3-oxocyclohexen-1-olate?
The InChIKey is NVRCUTOGBXRVOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21ClO8S.Na/c1-29(24,25)14-6-5-11(18(23)16-12(21)3-2-4-13(16)22)17(20)19(14)28-8-7-15-26-9-10-27-15;/h5-6,15,21H,2-4,7-10H2,1H3;/q;+1/p-1.
What are the key properties of sodium 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]-3-oxocyclohexen-1-olate?
sodium 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]-3-oxocyclohexen-1-olate has a molecular weight of 466.87 g/mol, XLogP of -1.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]-3-oxocyclohexen-1-olate is sourced from PubChem (CID 90014538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).