1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate

C12H14ClFO6S — CID 65374159

IUPAC1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
SMILESCOCC(C)OC(=O)c1cc(F)c(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H14ClFO6S/c1-7(6-18-2)20-12(15)8-4-9(14)11(19-3)10(5-8)21(13,16)17/h4-5,7H,6H2,1-3H3
InChIKeyOVYAEXSEUHMEKD-UHFFFAOYSA-N
MW340.76 g/mol
LogP1.95
Rot. Bonds6

About 1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate

1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate (PubChem CID 65374159) has the molecular formula C12H14ClFO6S and a molecular weight of 340.76 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
PubChem CID65374159
Molecular FormulaC12H14ClFO6S
Molecular Weight340.76 g/mol
Exact Mass340.02
IUPAC Name1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
SMILESCOCC(C)OC(=O)c1cc(F)c(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H14ClFO6S/c1-7(6-18-2)20-12(15)8-4-9(14)11(19-3)10(5-8)21(13,16)17/h4-5,7H,6H2,1-3H3
InChIKeyOVYAEXSEUHMEKD-UHFFFAOYSA-N
XLogP1.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

pentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 102988385
ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 43381750
1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
CID 65374161
butan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
CID 65380012
1-methoxypropan-2-yl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 65375121
5-(dimethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride
CID 65372377
5-(2,2-difluoroethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride
CID 115408885
3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65372773
butan-2-yl 3-chlorosulfonyl-4-fluorobenzoate
CID 65397892
3-fluoro-2-methoxy-5-[methyl(propyl)carbamoyl]benzenesulfonyl chloride
CID 65371862
5-(1-cyclopropylethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride
CID 65370368
3-fluoro-2-methoxy-5-propan-2-ylbenzenesulfonyl chloride
CID 84711718

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate?
The IUPAC name of 1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate (CID 65374159) is 1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate.
What is the SMILES notation for 1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate?
The canonical SMILES for 1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate is COCC(C)OC(=O)c1cc(F)c(OC)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate?
The InChIKey is OVYAEXSEUHMEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO6S/c1-7(6-18-2)20-12(15)8-4-9(14)11(19-3)10(5-8)21(13,16)17/h4-5,7H,6H2,1-3H3.
What are the key properties of 1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate?
1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate has a molecular weight of 340.76 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate is sourced from PubChem (CID 65374159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).