butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate

C13H17ClO6S — CID 65398645

IUPACbutyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
SMILESCCCCOC(=O)c1cc(OC)c(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H17ClO6S/c1-4-5-6-20-13(15)9-7-10(18-2)12(19-3)11(8-9)21(14,16)17/h7-8H,4-6H2,1-3H3
InChIKeyZZEAQIPDBIHXQG-UHFFFAOYSA-N
MW336.79 g/mol
LogP2.59
Rot. Bonds7

About butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate

butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate (PubChem CID 65398645) has the molecular formula C13H17ClO6S and a molecular weight of 336.79 g/mol. Its IUPAC name is butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namebutyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
PubChem CID65398645
Molecular FormulaC13H17ClO6S
Molecular Weight336.79 g/mol
Exact Mass336.04
IUPAC Namebutyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
SMILESCCCCOC(=O)c1cc(OC)c(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H17ClO6S/c1-4-5-6-20-13(15)9-7-10(18-2)12(19-3)11(8-9)21(14,16)17/h7-8H,4-6H2,1-3H3
InChIKeyZZEAQIPDBIHXQG-UHFFFAOYSA-N
XLogP2.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
CID 43436808
propyl 3,4-dimethoxy-5-sulfamoylbenzoate
CID 65382015
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
octyl 3,4,5-trimethoxybenzoate
CID 54343365
butyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65395773
butyl 4-methoxy-3-sulfamoylbenzoate
CID 60724472
butyl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
CID 65395963
ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 43381750
butyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382224
butyl 2,6-dimethoxy-3-sulfamoylbenzoate
CID 65379600
4-butoxy-3,5-dimethoxybenzamide
CID 3027029
2,3-dimethoxy-5-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65367398

Frequently Asked Questions

What is the IUPAC name of butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate?
The IUPAC name of butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate (CID 65398645) is butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate.
What is the SMILES notation for butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate?
The canonical SMILES for butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate is CCCCOC(=O)c1cc(OC)c(OC)c(S(=O)(=O)Cl)c1.
What is the InChIKey of butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate?
The InChIKey is ZZEAQIPDBIHXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO6S/c1-4-5-6-20-13(15)9-7-10(18-2)12(19-3)11(8-9)21(14,16)17/h7-8H,4-6H2,1-3H3.
What are the key properties of butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate?
butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate has a molecular weight of 336.79 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate is sourced from PubChem (CID 65398645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).