2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate

C14H19ClO5S — CID 65375891

IUPAC2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate
SMILESCCCOCCOC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1C
InChIInChI=1S/C14H19ClO5S/c1-4-5-19-6-7-20-14(16)13-9-12(21(15,17)18)8-10(2)11(13)3/h8-9H,4-7H2,1-3H3
InChIKeyNDABSLIBNJHLTN-UHFFFAOYSA-N
MW334.82 g/mol
LogP2.81
Rot. Bonds7

About 2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate

2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate (PubChem CID 65375891) has the molecular formula C14H19ClO5S and a molecular weight of 334.82 g/mol. Its IUPAC name is 2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate.

Molecular Properties

Compound Name2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate
PubChem CID65375891
Molecular FormulaC14H19ClO5S
Molecular Weight334.82 g/mol
Exact Mass334.06
IUPAC Name2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate
SMILESCCCOCCOC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1C
InChIInChI=1S/C14H19ClO5S/c1-4-5-19-6-7-20-14(16)13-9-12(21(15,17)18)8-10(2)11(13)3/h8-9H,4-7H2,1-3H3
InChIKeyNDABSLIBNJHLTN-UHFFFAOYSA-N
XLogP2.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.82
LogP ≤ 52.81
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

3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65398507
2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65374927
methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740
propyl 5-chlorosulfonyl-2-methylbenzoate
CID 65398255
2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate
CID 82879650
2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate
CID 65373572
2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 65373182
2-propoxyethyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375892
3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride
CID 65367984
5-chlorosulfonyl-2,3-dimethylbenzoyl chloride
CID 116739998
ethyl 2,3-dimethyl-5-sulfamoylbenzoate
CID 63840159
butyl 5-chlorosulfonyl-2-methylbenzoate
CID 65397685

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate?
The IUPAC name of 2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate (CID 65375891) is 2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate.
What is the SMILES notation for 2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate?
The canonical SMILES for 2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate is CCCOCCOC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1C.
What is the InChIKey of 2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate?
The InChIKey is NDABSLIBNJHLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO5S/c1-4-5-19-6-7-20-14(16)13-9-12(21(15,17)18)8-10(2)11(13)3/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate?
2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate has a molecular weight of 334.82 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate is sourced from PubChem (CID 65375891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).