butyl 3-chlorosulfonyl-4-(methoxymethyl)benzoate

C13H17ClO5S — CID 65395963

IUPACbutyl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
SMILESCCCCOC(=O)c1ccc(COC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H17ClO5S/c1-3-4-7-19-13(15)10-5-6-11(9-18-2)12(8-10)20(14,16)17/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyXNNWCXCVZHGRCC-UHFFFAOYSA-N
MW320.79 g/mol
LogP2.72
Rot. Bonds7

About butyl 3-chlorosulfonyl-4-(methoxymethyl)benzoate

butyl 3-chlorosulfonyl-4-(methoxymethyl)benzoate (PubChem CID 65395963) has the molecular formula C13H17ClO5S and a molecular weight of 320.79 g/mol. Its IUPAC name is butyl 3-chlorosulfonyl-4-(methoxymethyl)benzoate.

Molecular Properties

Compound Namebutyl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
PubChem CID65395963
Molecular FormulaC13H17ClO5S
Molecular Weight320.79 g/mol
Exact Mass320.05
IUPAC Namebutyl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
SMILESCCCCOC(=O)c1ccc(COC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H17ClO5S/c1-3-4-7-19-13(15)10-5-6-11(9-18-2)12(8-10)20(14,16)17/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyXNNWCXCVZHGRCC-UHFFFAOYSA-N
XLogP2.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.79
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65395773
1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
CID 65374161
2-(methoxymethyl)-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65367566
butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
CID 65398645
butyl 4-methoxy-3-sulfamoylbenzoate
CID 60724472
5-[ethyl(propan-2-yl)carbamoyl]-2-(methoxymethyl)benzenesulfonyl chloride
CID 65370308
propyl 4-bromo-3-chlorosulfonylbenzoate
CID 65396719
5-(butan-2-ylcarbamoyl)-2-(methoxymethyl)benzenesulfonyl chloride
CID 65368758
oxolan-3-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
CID 65375309
butyl 4-(bromomethyl)-3-fluorobenzoate
CID 126546035
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-chloro-3-fluorobenzoate
CID 107989502

Frequently Asked Questions

What is the IUPAC name of butyl 3-chlorosulfonyl-4-(methoxymethyl)benzoate?
The IUPAC name of butyl 3-chlorosulfonyl-4-(methoxymethyl)benzoate (CID 65395963) is butyl 3-chlorosulfonyl-4-(methoxymethyl)benzoate.
What is the SMILES notation for butyl 3-chlorosulfonyl-4-(methoxymethyl)benzoate?
The canonical SMILES for butyl 3-chlorosulfonyl-4-(methoxymethyl)benzoate is CCCCOC(=O)c1ccc(COC)c(S(=O)(=O)Cl)c1.
What is the InChIKey of butyl 3-chlorosulfonyl-4-(methoxymethyl)benzoate?
The InChIKey is XNNWCXCVZHGRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO5S/c1-3-4-7-19-13(15)10-5-6-11(9-18-2)12(8-10)20(14,16)17/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of butyl 3-chlorosulfonyl-4-(methoxymethyl)benzoate?
butyl 3-chlorosulfonyl-4-(methoxymethyl)benzoate has a molecular weight of 320.79 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-chlorosulfonyl-4-(methoxymethyl)benzoate is sourced from PubChem (CID 65395963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).