[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate

C14H16ClNO6S — CID 4212434

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
SMILESCN(C(=O)COC(=O)c1ccc(Cl)cc1O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16ClNO6S/c1-16(10-4-5-23(20,21)8-10)13(18)7-22-14(19)11-3-2-9(15)6-12(11)17/h2-3,6,10,17H,4-5,7-8H2,1H3
InChIKeyIUOBMCCGUOPBEF-UHFFFAOYSA-N
MW361.80 g/mol
LogP0.85
Rot. Bonds4

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate (PubChem CID 4212434) has the molecular formula C14H16ClNO6S and a molecular weight of 361.80 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
PubChem CID4212434
Molecular FormulaC14H16ClNO6S
Molecular Weight361.80 g/mol
Exact Mass361.04
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
SMILESCN(C(=O)COC(=O)c1ccc(Cl)cc1O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16ClNO6S/c1-16(10-4-5-23(20,21)8-10)13(18)7-22-14(19)11-3-2-9(15)6-12(11)17/h2-3,6,10,17H,4-5,7-8H2,1H3
InChIKeyIUOBMCCGUOPBEF-UHFFFAOYSA-N
XLogP0.85
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate (CID 4212434) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate is CN(C(=O)COC(=O)c1ccc(Cl)cc1O)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?
The InChIKey is IUOBMCCGUOPBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO6S/c1-16(10-4-5-23(20,21)8-10)13(18)7-22-14(19)11-3-2-9(15)6-12(11)17/h2-3,6,10,17H,4-5,7-8H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate has a molecular weight of 361.80 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate is sourced from PubChem (CID 4212434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).