oxolan-3-ylmethyl 3-chlorosulfonyl-5-methylbenzoate

C13H15ClO5S — CID 65374139

IUPACoxolan-3-ylmethyl 3-chlorosulfonyl-5-methylbenzoate
SMILESCc1cc(C(=O)OCC2CCOC2)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H15ClO5S/c1-9-4-11(6-12(5-9)20(14,16)17)13(15)19-8-10-2-3-18-7-10/h4-6,10H,2-3,7-8H2,1H3
InChIKeyILBBXNHTAZOOAW-UHFFFAOYSA-N
MW318.78 g/mol
LogP2.12
Rot. Bonds4

About oxolan-3-ylmethyl 3-chlorosulfonyl-5-methylbenzoate

oxolan-3-ylmethyl 3-chlorosulfonyl-5-methylbenzoate (PubChem CID 65374139) has the molecular formula C13H15ClO5S and a molecular weight of 318.78 g/mol. Its IUPAC name is oxolan-3-ylmethyl 3-chlorosulfonyl-5-methylbenzoate.

Molecular Properties

Compound Nameoxolan-3-ylmethyl 3-chlorosulfonyl-5-methylbenzoate
PubChem CID65374139
Molecular FormulaC13H15ClO5S
Molecular Weight318.78 g/mol
Exact Mass318.03
IUPAC Nameoxolan-3-ylmethyl 3-chlorosulfonyl-5-methylbenzoate
SMILESCc1cc(C(=O)OCC2CCOC2)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H15ClO5S/c1-9-4-11(6-12(5-9)20(14,16)17)13(15)19-8-10-2-3-18-7-10/h4-6,10H,2-3,7-8H2,1H3
InChIKeyILBBXNHTAZOOAW-UHFFFAOYSA-N
XLogP2.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

oxolan-3-ylmethyl 3-chloro-5-chlorosulfonyl-2-methylbenzoate
CID 107100831
oxolan-3-ylmethyl 3,4-dichloro-5-chlorosulfonylbenzoate
CID 65375100
oxolan-3-ylmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 65375489
oxolan-3-ylmethyl 3-chlorosulfonyl-4-methoxybenzoate
CID 65373557
2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate
CID 65375465
oxolan-3-ylmethyl 4-ethyl-3-sulfamoylbenzoate
CID 65380082
oxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
CID 65373752
oxolan-3-ylmethyl 3-amino-4-hydroxybenzoate
CID 107265591
oxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate
CID 61237488
oxolan-3-ylmethyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 65373946
ethyl 4-amino-3-(oxolan-3-ylmethoxy)benzoate
CID 82796221
3-[cyclopropylmethyl(ethyl)carbamoyl]-5-methylbenzenesulfonyl chloride
CID 65395912

Frequently Asked Questions

What is the IUPAC name of oxolan-3-ylmethyl 3-chlorosulfonyl-5-methylbenzoate?
The IUPAC name of oxolan-3-ylmethyl 3-chlorosulfonyl-5-methylbenzoate (CID 65374139) is oxolan-3-ylmethyl 3-chlorosulfonyl-5-methylbenzoate.
What is the SMILES notation for oxolan-3-ylmethyl 3-chlorosulfonyl-5-methylbenzoate?
The canonical SMILES for oxolan-3-ylmethyl 3-chlorosulfonyl-5-methylbenzoate is Cc1cc(C(=O)OCC2CCOC2)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of oxolan-3-ylmethyl 3-chlorosulfonyl-5-methylbenzoate?
The InChIKey is ILBBXNHTAZOOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO5S/c1-9-4-11(6-12(5-9)20(14,16)17)13(15)19-8-10-2-3-18-7-10/h4-6,10H,2-3,7-8H2,1H3.
What are the key properties of oxolan-3-ylmethyl 3-chlorosulfonyl-5-methylbenzoate?
oxolan-3-ylmethyl 3-chlorosulfonyl-5-methylbenzoate has a molecular weight of 318.78 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-ylmethyl 3-chlorosulfonyl-5-methylbenzoate is sourced from PubChem (CID 65374139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).