methyl 2-chloro-4-ethylsulfonyl-3-[(2Z)-2-prop-2-enoxyiminopropoxy]benzoate

C16H20ClNO6S — CID 87990764

IUPACmethyl 2-chloro-4-ethylsulfonyl-3-[(2Z)-2-prop-2-enoxyiminopropoxy]benzoate
SMILESC=CCO/N=C(/C)COc1c(S(=O)(=O)CC)ccc(C(=O)OC)c1Cl
InChIInChI=1S/C16H20ClNO6S/c1-5-9-24-18-11(3)10-23-15-13(25(20,21)6-2)8-7-12(14(15)17)16(19)22-4/h5,7-8H,1,6,9-10H2,2-4H3/b18-11-
InChIKeyKJQZIEPNDWNPFY-WQRHYEAKSA-N
MW389.86 g/mol
LogP2.88
Rot. Bonds9

About methyl 2-chloro-4-ethylsulfonyl-3-[(2Z)-2-prop-2-enoxyiminopropoxy]benzoate

methyl 2-chloro-4-ethylsulfonyl-3-[(2Z)-2-prop-2-enoxyiminopropoxy]benzoate (PubChem CID 87990764) has the molecular formula C16H20ClNO6S and a molecular weight of 389.86 g/mol. Its IUPAC name is methyl 2-chloro-4-ethylsulfonyl-3-[(2Z)-2-prop-2-enoxyiminopropoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-ethylsulfonyl-3-[(2Z)-2-prop-2-enoxyiminopropoxy]benzoate
PubChem CID87990764
Molecular FormulaC16H20ClNO6S
Molecular Weight389.86 g/mol
Exact Mass389.07
IUPAC Namemethyl 2-chloro-4-ethylsulfonyl-3-[(2Z)-2-prop-2-enoxyiminopropoxy]benzoate
SMILESC=CCO/N=C(/C)COc1c(S(=O)(=O)CC)ccc(C(=O)OC)c1Cl
InChIInChI=1S/C16H20ClNO6S/c1-5-9-24-18-11(3)10-23-15-13(25(20,21)6-2)8-7-12(14(15)17)16(19)22-4/h5,7-8H,1,6,9-10H2,2-4H3/b18-11-
InChIKeyKJQZIEPNDWNPFY-WQRHYEAKSA-N
XLogP2.88
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-ethylsulfonyl-3-[(2Z)-2-prop-2-enoxyiminopropoxy]benzoate?
The IUPAC name of methyl 2-chloro-4-ethylsulfonyl-3-[(2Z)-2-prop-2-enoxyiminopropoxy]benzoate (CID 87990764) is methyl 2-chloro-4-ethylsulfonyl-3-[(2Z)-2-prop-2-enoxyiminopropoxy]benzoate.
What is the SMILES notation for methyl 2-chloro-4-ethylsulfonyl-3-[(2Z)-2-prop-2-enoxyiminopropoxy]benzoate?
The canonical SMILES for methyl 2-chloro-4-ethylsulfonyl-3-[(2Z)-2-prop-2-enoxyiminopropoxy]benzoate is C=CCO/N=C(/C)COc1c(S(=O)(=O)CC)ccc(C(=O)OC)c1Cl.
What is the InChIKey of methyl 2-chloro-4-ethylsulfonyl-3-[(2Z)-2-prop-2-enoxyiminopropoxy]benzoate?
The InChIKey is KJQZIEPNDWNPFY-WQRHYEAKSA-N. The full InChI is InChI=1S/C16H20ClNO6S/c1-5-9-24-18-11(3)10-23-15-13(25(20,21)6-2)8-7-12(14(15)17)16(19)22-4/h5,7-8H,1,6,9-10H2,2-4H3/b18-11-.
What are the key properties of methyl 2-chloro-4-ethylsulfonyl-3-[(2Z)-2-prop-2-enoxyiminopropoxy]benzoate?
methyl 2-chloro-4-ethylsulfonyl-3-[(2Z)-2-prop-2-enoxyiminopropoxy]benzoate has a molecular weight of 389.86 g/mol, XLogP of 2.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-ethylsulfonyl-3-[(2Z)-2-prop-2-enoxyiminopropoxy]benzoate is sourced from PubChem (CID 87990764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).