oxolan-3-ylmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate

C14H17ClO5S — CID 65375489

IUPACoxolan-3-ylmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate
SMILESCc1cc(C)c(S(=O)(=O)Cl)cc1C(=O)OCC1CCOC1
InChIInChI=1S/C14H17ClO5S/c1-9-5-10(2)13(21(15,17)18)6-12(9)14(16)20-8-11-3-4-19-7-11/h5-6,11H,3-4,7-8H2,1-2H3
InChIKeyIPQNWGIBOYEXPW-UHFFFAOYSA-N
MW332.81 g/mol
LogP2.42
Rot. Bonds4

About oxolan-3-ylmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate

oxolan-3-ylmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate (PubChem CID 65375489) has the molecular formula C14H17ClO5S and a molecular weight of 332.81 g/mol. Its IUPAC name is oxolan-3-ylmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate.

Molecular Properties

Compound Nameoxolan-3-ylmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate
PubChem CID65375489
Molecular FormulaC14H17ClO5S
Molecular Weight332.81 g/mol
Exact Mass332.05
IUPAC Nameoxolan-3-ylmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate
SMILESCc1cc(C)c(S(=O)(=O)Cl)cc1C(=O)OCC1CCOC1
InChIInChI=1S/C14H17ClO5S/c1-9-5-10(2)13(21(15,17)18)6-12(9)14(16)20-8-11-3-4-19-7-11/h5-6,11H,3-4,7-8H2,1-2H3
InChIKeyIPQNWGIBOYEXPW-UHFFFAOYSA-N
XLogP2.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dimethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65398563
oxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
CID 65373752
oxolan-3-ylmethyl 3-chloro-5-chlorosulfonyl-2-methylbenzoate
CID 107100831
oxolan-3-ylmethyl 3-chlorosulfonyl-4-methoxybenzoate
CID 65373557
oxolan-3-ylmethyl 3,4-dichloro-5-chlorosulfonylbenzoate
CID 65375100
oxolan-3-ylmethyl 3-chlorosulfonyl-5-methylbenzoate
CID 65374139
oxolan-3-ylmethyl 5-amino-2,4-difluorobenzoate
CID 61316191
methyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 43436743
oxolan-3-ylmethyl 4-ethyl-3-sulfamoylbenzoate
CID 65380082
2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate
CID 106206911
oxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate
CID 61237488
oxolan-3-ylmethyl 4-amino-5-chloro-2-methoxybenzoate
CID 61238863

Frequently Asked Questions

What is the IUPAC name of oxolan-3-ylmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate?
The IUPAC name of oxolan-3-ylmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate (CID 65375489) is oxolan-3-ylmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate.
What is the SMILES notation for oxolan-3-ylmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate?
The canonical SMILES for oxolan-3-ylmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate is Cc1cc(C)c(S(=O)(=O)Cl)cc1C(=O)OCC1CCOC1.
What is the InChIKey of oxolan-3-ylmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate?
The InChIKey is IPQNWGIBOYEXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO5S/c1-9-5-10(2)13(21(15,17)18)6-12(9)14(16)20-8-11-3-4-19-7-11/h5-6,11H,3-4,7-8H2,1-2H3.
What are the key properties of oxolan-3-ylmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate?
oxolan-3-ylmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate has a molecular weight of 332.81 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-ylmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate is sourced from PubChem (CID 65375489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).