ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate

C10H10ClFO5S — CID 43381750

IUPACethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
SMILESCCOC(=O)c1cc(F)c(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C10H10ClFO5S/c1-3-17-10(13)6-4-7(12)9(16-2)8(5-6)18(11,14)15/h4-5H,3H2,1-2H3
InChIKeyDYXMLJUECXBKML-UHFFFAOYSA-N
MW296.70 g/mol
LogP1.94
Rot. Bonds4

About ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate

ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate (PubChem CID 43381750) has the molecular formula C10H10ClFO5S and a molecular weight of 296.70 g/mol. Its IUPAC name is ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Nameethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
PubChem CID43381750
Molecular FormulaC10H10ClFO5S
Molecular Weight296.70 g/mol
Exact Mass295.99
IUPAC Nameethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
SMILESCCOC(=O)c1cc(F)c(OC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C10H10ClFO5S/c1-3-17-10(13)6-4-7(12)9(16-2)8(5-6)18(11,14)15/h4-5H,3H2,1-2H3
InChIKeyDYXMLJUECXBKML-UHFFFAOYSA-N
XLogP1.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.70
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
CID 43436808
pentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 102988385
1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 65374159
5-(dimethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride
CID 65372377
3-fluoro-2-methoxy-5-[methyl(propyl)carbamoyl]benzenesulfonyl chloride
CID 65371862
3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65372773
2-ethoxyethyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
CID 65381654
5-(2,2-difluoroethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride
CID 115408885
ethyl 3,5-difluoro-4-(trifluoromethoxy)benzoate
CID 171065916
3-methoxypropyl 3-chlorosulfonyl-5-fluoro-4-methylbenzoate
CID 65398099
butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
CID 65398645
butan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
CID 65380012

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate?
The IUPAC name of ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate (CID 43381750) is ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate.
What is the SMILES notation for ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate?
The canonical SMILES for ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate is CCOC(=O)c1cc(F)c(OC)c(S(=O)(=O)Cl)c1.
What is the InChIKey of ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate?
The InChIKey is DYXMLJUECXBKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO5S/c1-3-17-10(13)6-4-7(12)9(16-2)8(5-6)18(11,14)15/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate?
ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate has a molecular weight of 296.70 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate is sourced from PubChem (CID 43381750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).