cyclobutyl 3-chlorosulfonyl-5-(methoxymethyl)benzoate

C13H15ClO5S — CID 65375108

IUPACcyclobutyl 3-chlorosulfonyl-5-(methoxymethyl)benzoate
SMILESCOCc1cc(C(=O)OC2CCC2)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H15ClO5S/c1-18-8-9-5-10(7-12(6-9)20(14,16)17)13(15)19-11-3-2-4-11/h5-7,11H,2-4,8H2,1H3
InChIKeyKEZQRYCHLGCKBU-UHFFFAOYSA-N
MW318.78 g/mol
LogP2.47
Rot. Bonds5

About cyclobutyl 3-chlorosulfonyl-5-(methoxymethyl)benzoate

cyclobutyl 3-chlorosulfonyl-5-(methoxymethyl)benzoate (PubChem CID 65375108) has the molecular formula C13H15ClO5S and a molecular weight of 318.78 g/mol. Its IUPAC name is cyclobutyl 3-chlorosulfonyl-5-(methoxymethyl)benzoate.

Molecular Properties

Compound Namecyclobutyl 3-chlorosulfonyl-5-(methoxymethyl)benzoate
PubChem CID65375108
Molecular FormulaC13H15ClO5S
Molecular Weight318.78 g/mol
Exact Mass318.03
IUPAC Namecyclobutyl 3-chlorosulfonyl-5-(methoxymethyl)benzoate
SMILESCOCc1cc(C(=O)OC2CCC2)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H15ClO5S/c1-18-8-9-5-10(7-12(6-9)20(14,16)17)13(15)19-11-3-2-4-11/h5-7,11H,2-4,8H2,1H3
InChIKeyKEZQRYCHLGCKBU-UHFFFAOYSA-N
XLogP2.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate
CID 170992105
cyclopentyl 3-chlorosulfonyl-5-fluorobenzoate
CID 65398298
(3-methylcyclohexyl) 3-chlorosulfonyl-5-fluorobenzoate
CID 65373933
(3-methylcyclohexyl) 3-bromo-5-chlorosulfonylbenzoate
CID 65373350
(3-methoxycyclohexyl) 3-chlorosulfonylbenzoate
CID 65374740
dicyclohexyl 5-ethylbenzene-1,3-dicarboxylate
CID 23514853
oxan-4-yl 3-chlorosulfonyl-5-fluorobenzoate
CID 65375874
cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65396566
cyclobutyl 5-chlorosulfonyl-2-methyl-3-nitrobenzoate
CID 65373170
cyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 81454114
cyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65395992
3-(2-ethoxyethylcarbamoyl)-5-(methoxymethyl)benzenesulfonyl chloride
CID 65370563

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 3-chlorosulfonyl-5-(methoxymethyl)benzoate?
The IUPAC name of cyclobutyl 3-chlorosulfonyl-5-(methoxymethyl)benzoate (CID 65375108) is cyclobutyl 3-chlorosulfonyl-5-(methoxymethyl)benzoate.
What is the SMILES notation for cyclobutyl 3-chlorosulfonyl-5-(methoxymethyl)benzoate?
The canonical SMILES for cyclobutyl 3-chlorosulfonyl-5-(methoxymethyl)benzoate is COCc1cc(C(=O)OC2CCC2)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of cyclobutyl 3-chlorosulfonyl-5-(methoxymethyl)benzoate?
The InChIKey is KEZQRYCHLGCKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO5S/c1-18-8-9-5-10(7-12(6-9)20(14,16)17)13(15)19-11-3-2-4-11/h5-7,11H,2-4,8H2,1H3.
What are the key properties of cyclobutyl 3-chlorosulfonyl-5-(methoxymethyl)benzoate?
cyclobutyl 3-chlorosulfonyl-5-(methoxymethyl)benzoate has a molecular weight of 318.78 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 3-chlorosulfonyl-5-(methoxymethyl)benzoate is sourced from PubChem (CID 65375108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).