3-methoxypropyl 3-chlorosulfonyl-5-fluoro-4-methylbenzoate

C12H14ClFO5S — CID 65398099

IUPAC3-methoxypropyl 3-chlorosulfonyl-5-fluoro-4-methylbenzoate
SMILESCOCCCOC(=O)c1cc(F)c(C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H14ClFO5S/c1-8-10(14)6-9(7-11(8)20(13,16)17)12(15)19-5-3-4-18-2/h6-7H,3-5H2,1-2H3
InChIKeyCTVTYVPOZHBUKQ-UHFFFAOYSA-N
MW324.76 g/mol
LogP2.25
Rot. Bonds6

About 3-methoxypropyl 3-chlorosulfonyl-5-fluoro-4-methylbenzoate

3-methoxypropyl 3-chlorosulfonyl-5-fluoro-4-methylbenzoate (PubChem CID 65398099) has the molecular formula C12H14ClFO5S and a molecular weight of 324.76 g/mol. Its IUPAC name is 3-methoxypropyl 3-chlorosulfonyl-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name3-methoxypropyl 3-chlorosulfonyl-5-fluoro-4-methylbenzoate
PubChem CID65398099
Molecular FormulaC12H14ClFO5S
Molecular Weight324.76 g/mol
Exact Mass324.02
IUPAC Name3-methoxypropyl 3-chlorosulfonyl-5-fluoro-4-methylbenzoate
SMILESCOCCCOC(=O)c1cc(F)c(C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H14ClFO5S/c1-8-10(14)6-9(7-11(8)20(13,16)17)12(15)19-5-3-4-18-2/h6-7H,3-5H2,1-2H3
InChIKeyCTVTYVPOZHBUKQ-UHFFFAOYSA-N
XLogP2.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.25
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-fluoro-5-[3-methoxypropyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65397034
3-methoxypropyl 4-bromo-3-fluoro-5-sulfamoylbenzoate
CID 65382042
4-methylpentyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65381677
3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
CID 16775741
ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 43381750
2-methoxyethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309264
butyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65395773
butyl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
CID 65395963
3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 63008006
3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate
CID 65395988
2-methoxyethyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate
CID 112676797
2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate
CID 65375465

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 3-chlorosulfonyl-5-fluoro-4-methylbenzoate?
The IUPAC name of 3-methoxypropyl 3-chlorosulfonyl-5-fluoro-4-methylbenzoate (CID 65398099) is 3-methoxypropyl 3-chlorosulfonyl-5-fluoro-4-methylbenzoate.
What is the SMILES notation for 3-methoxypropyl 3-chlorosulfonyl-5-fluoro-4-methylbenzoate?
The canonical SMILES for 3-methoxypropyl 3-chlorosulfonyl-5-fluoro-4-methylbenzoate is COCCCOC(=O)c1cc(F)c(C)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-methoxypropyl 3-chlorosulfonyl-5-fluoro-4-methylbenzoate?
The InChIKey is CTVTYVPOZHBUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO5S/c1-8-10(14)6-9(7-11(8)20(13,16)17)12(15)19-5-3-4-18-2/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-methoxypropyl 3-chlorosulfonyl-5-fluoro-4-methylbenzoate?
3-methoxypropyl 3-chlorosulfonyl-5-fluoro-4-methylbenzoate has a molecular weight of 324.76 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 3-chlorosulfonyl-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 65398099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).