2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate

C10H10ClNO7S — CID 65373531

IUPAC2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate
SMILESCOCCOC(=O)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C10H10ClNO7S/c1-18-2-3-19-10(13)7-4-8(12(14)15)6-9(5-7)20(11,16)17/h4-6H,2-3H2,1H3
InChIKeyHFIVPUMZCWNSBQ-UHFFFAOYSA-N
MW323.71 g/mol
LogP1.33
Rot. Bonds6

About 2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate

2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate (PubChem CID 65373531) has the molecular formula C10H10ClNO7S and a molecular weight of 323.71 g/mol. Its IUPAC name is 2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate.

Molecular Properties

Compound Name2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate
PubChem CID65373531
Molecular FormulaC10H10ClNO7S
Molecular Weight323.71 g/mol
Exact Mass322.99
IUPAC Name2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate
SMILESCOCCOC(=O)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C10H10ClNO7S/c1-18-2-3-19-10(13)7-4-8(12(14)15)6-9(5-7)20(11,16)17/h4-6H,2-3H2,1H3
InChIKeyHFIVPUMZCWNSBQ-UHFFFAOYSA-N
XLogP1.33
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.71
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate
CID 65395988
methyl 3-chlorosulfonyl-5-nitrobenzoate
CID 43436723
1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate
CID 65374736
2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate
CID 65375465
2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate
CID 104567910
2-methoxyethyl 3-chlorosulfonylbenzoate
CID 16770984
2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate
CID 19169304
N-(3-methoxypropyl)-3-nitro-5-sulfamoylbenzamide
CID 65375776
3-[3-nitro-5-(3-sulfopropoxycarbonyl)benzoyl]oxypropane-1-sulfonic acid
CID 139970191
2-(2,2-dimethylbutanoyloxy)ethyl 3,5-dinitrobenzoate
CID 170685915
2-methoxyethyl 5-chlorosulfonyl-2-methylbenzoate
CID 65375266
2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate
CID 65373572

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate?
The IUPAC name of 2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate (CID 65373531) is 2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate.
What is the SMILES notation for 2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate?
The canonical SMILES for 2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate is COCCOC(=O)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate?
The InChIKey is HFIVPUMZCWNSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO7S/c1-18-2-3-19-10(13)7-4-8(12(14)15)6-9(5-7)20(11,16)17/h4-6H,2-3H2,1H3.
What are the key properties of 2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate?
2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate has a molecular weight of 323.71 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate is sourced from PubChem (CID 65373531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).