3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate

C11H12ClNO7S — CID 65395988

IUPAC3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate
SMILESCOCCCOC(=O)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H12ClNO7S/c1-19-3-2-4-20-11(14)8-5-9(13(15)16)7-10(6-8)21(12,17)18/h5-7H,2-4H2,1H3
InChIKeyNYGFSSPHMRZXSQ-UHFFFAOYSA-N
MW337.74 g/mol
LogP1.72
Rot. Bonds7

About 3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate

3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate (PubChem CID 65395988) has the molecular formula C11H12ClNO7S and a molecular weight of 337.74 g/mol. Its IUPAC name is 3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate.

Molecular Properties

Compound Name3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate
PubChem CID65395988
Molecular FormulaC11H12ClNO7S
Molecular Weight337.74 g/mol
Exact Mass337.00
IUPAC Name3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate
SMILESCOCCCOC(=O)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H12ClNO7S/c1-19-3-2-4-20-11(14)8-5-9(13(15)16)7-10(6-8)21(12,17)18/h5-7H,2-4H2,1H3
InChIKeyNYGFSSPHMRZXSQ-UHFFFAOYSA-N
XLogP1.72
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.74
LogP ≤ 51.72
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'}

Analyze 3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate
CID 65373531
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
3-[3-nitro-5-(3-sulfopropoxycarbonyl)benzoyl]oxypropane-1-sulfonic acid
CID 139970191
N-(3-methoxypropyl)-3-nitro-5-sulfamoylbenzamide
CID 65375776
2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate
CID 104567910
3-methoxypropyl 5-chlorosulfonyl-2-methoxybenzoate
CID 65397137
10-(3,5-dinitrobenzoyl)oxydecanoic acid
CID 121351031
2-methoxyethyl 3-chlorosulfonylbenzoate
CID 16770984
3-methoxypropyl 3-bromo-5-sulfamoylbenzoate
CID 65381235
3-methoxypropyl 3-chlorosulfonyl-5-fluoro-4-methylbenzoate
CID 65398099

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate?
The IUPAC name of 3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate (CID 65395988) is 3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate.
What is the SMILES notation for 3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate?
The canonical SMILES for 3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate is COCCCOC(=O)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate?
The InChIKey is NYGFSSPHMRZXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO7S/c1-19-3-2-4-20-11(14)8-5-9(13(15)16)7-10(6-8)21(12,17)18/h5-7H,2-4H2,1H3.
What are the key properties of 3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate?
3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate has a molecular weight of 337.74 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate is sourced from PubChem (CID 65395988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).