propyl 5-chlorosulfonyl-2,4-dimethoxybenzoate

C12H15ClO6S — CID 65398639

IUPACpropyl 5-chlorosulfonyl-2,4-dimethoxybenzoate
SMILESCCCOC(=O)c1cc(S(=O)(=O)Cl)c(OC)cc1OC
InChIInChI=1S/C12H15ClO6S/c1-4-5-19-12(14)8-6-11(20(13,15)16)10(18-3)7-9(8)17-2/h6-7H,4-5H2,1-3H3
InChIKeyDBSVOIBROKUTDK-UHFFFAOYSA-N
MW322.77 g/mol
LogP2.20
Rot. Bonds6

About propyl 5-chlorosulfonyl-2,4-dimethoxybenzoate

propyl 5-chlorosulfonyl-2,4-dimethoxybenzoate (PubChem CID 65398639) has the molecular formula C12H15ClO6S and a molecular weight of 322.77 g/mol. Its IUPAC name is propyl 5-chlorosulfonyl-2,4-dimethoxybenzoate.

Molecular Properties

Compound Namepropyl 5-chlorosulfonyl-2,4-dimethoxybenzoate
PubChem CID65398639
Molecular FormulaC12H15ClO6S
Molecular Weight322.77 g/mol
Exact Mass322.03
IUPAC Namepropyl 5-chlorosulfonyl-2,4-dimethoxybenzoate
SMILESCCCOC(=O)c1cc(S(=O)(=O)Cl)c(OC)cc1OC
InChIInChI=1S/C12H15ClO6S/c1-4-5-19-12(14)8-6-11(20(13,15)16)10(18-3)7-9(8)17-2/h6-7H,4-5H2,1-3H3
InChIKeyDBSVOIBROKUTDK-UHFFFAOYSA-N
XLogP2.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-chlorosulfonyl-2,4-dimethoxybenzoic acid
CID 16771362
5-(diethylcarbamoyl)-2,4-dimethoxybenzenesulfonyl chloride
CID 65368924
propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 65396915
2-propoxyethyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375892
propyl 5-chlorosulfonyl-2-ethoxybenzoate
CID 65395767
methyl 2,4-dimethoxy-5-sulfamoylbenzoate
CID 63840880
propyl 5-fluoro-2-methoxybenzoate
CID 78846828
2-hydroxyethyl 2,4,5-trimethoxybenzoate
CID 35514388
4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid
CID 10517227
propyl 2-methoxy-4-propylbenzoate
CID 175548133
3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate
CID 65396581
butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
CID 65398645

Frequently Asked Questions

What is the IUPAC name of propyl 5-chlorosulfonyl-2,4-dimethoxybenzoate?
The IUPAC name of propyl 5-chlorosulfonyl-2,4-dimethoxybenzoate (CID 65398639) is propyl 5-chlorosulfonyl-2,4-dimethoxybenzoate.
What is the SMILES notation for propyl 5-chlorosulfonyl-2,4-dimethoxybenzoate?
The canonical SMILES for propyl 5-chlorosulfonyl-2,4-dimethoxybenzoate is CCCOC(=O)c1cc(S(=O)(=O)Cl)c(OC)cc1OC.
What is the InChIKey of propyl 5-chlorosulfonyl-2,4-dimethoxybenzoate?
The InChIKey is DBSVOIBROKUTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO6S/c1-4-5-19-12(14)8-6-11(20(13,15)16)10(18-3)7-9(8)17-2/h6-7H,4-5H2,1-3H3.
What are the key properties of propyl 5-chlorosulfonyl-2,4-dimethoxybenzoate?
propyl 5-chlorosulfonyl-2,4-dimethoxybenzoate has a molecular weight of 322.77 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-chlorosulfonyl-2,4-dimethoxybenzoate is sourced from PubChem (CID 65398639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).