pentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate

C13H16ClFO5S — CID 102988385

IUPACpentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
SMILESCCCC(C)OC(=O)c1cc(F)c(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H16ClFO5S/c1-4-5-8(2)20-13(16)9-6-10(15)12(19-3)11(7-9)21(14,17)18/h6-8H,4-5H2,1-3H3
InChIKeyMKFYRMFFFULZLP-UHFFFAOYSA-N
MW338.78 g/mol
LogP3.11
Rot. Bonds6

About pentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate

pentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate (PubChem CID 102988385) has the molecular formula C13H16ClFO5S and a molecular weight of 338.78 g/mol. Its IUPAC name is pentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Namepentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
PubChem CID102988385
Molecular FormulaC13H16ClFO5S
Molecular Weight338.78 g/mol
Exact Mass338.04
IUPAC Namepentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
SMILESCCCC(C)OC(=O)c1cc(F)c(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H16ClFO5S/c1-4-5-8(2)20-13(16)9-6-10(15)12(19-3)11(7-9)21(14,17)18/h6-8H,4-5H2,1-3H3
InChIKeyMKFYRMFFFULZLP-UHFFFAOYSA-N
XLogP3.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.78
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 65374159
ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 43381750
butan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
CID 65380012
pentan-2-yl 3-bromo-4-methoxy-5-sulfamoylbenzoate
CID 102988562
3-fluoro-2-methoxy-5-[methyl(propyl)carbamoyl]benzenesulfonyl chloride
CID 65371862
3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65372773
5-(dimethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride
CID 65372377
butan-2-yl 3-chlorosulfonyl-4-fluorobenzoate
CID 65397892
pentan-2-yl 3,4-difluorobenzoate
CID 91716937
5-(2,2-difluoroethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride
CID 115408885
pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 102988339
5-(1-cyclopropylethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride
CID 65370368

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate?
The IUPAC name of pentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate (CID 102988385) is pentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate.
What is the SMILES notation for pentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate?
The canonical SMILES for pentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate is CCCC(C)OC(=O)c1cc(F)c(OC)c(S(=O)(=O)Cl)c1.
What is the InChIKey of pentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate?
The InChIKey is MKFYRMFFFULZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO5S/c1-4-5-8(2)20-13(16)9-6-10(15)12(19-3)11(7-9)21(14,17)18/h6-8H,4-5H2,1-3H3.
What are the key properties of pentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate?
pentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate has a molecular weight of 338.78 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate is sourced from PubChem (CID 102988385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).