oxolan-3-ylmethyl 3-chloro-5-chlorosulfonyl-2-methylbenzoate

C13H14Cl2O5S — CID 107100831

IUPACoxolan-3-ylmethyl 3-chloro-5-chlorosulfonyl-2-methylbenzoate
SMILESCc1c(Cl)cc(S(=O)(=O)Cl)cc1C(=O)OCC1CCOC1
InChIInChI=1S/C13H14Cl2O5S/c1-8-11(4-10(5-12(8)14)21(15,17)18)13(16)20-7-9-2-3-19-6-9/h4-5,9H,2-3,6-7H2,1H3
InChIKeyKTOUVSHOCHPTOJ-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.77
Rot. Bonds4

About oxolan-3-ylmethyl 3-chloro-5-chlorosulfonyl-2-methylbenzoate

oxolan-3-ylmethyl 3-chloro-5-chlorosulfonyl-2-methylbenzoate (PubChem CID 107100831) has the molecular formula C13H14Cl2O5S and a molecular weight of 353.22 g/mol. Its IUPAC name is oxolan-3-ylmethyl 3-chloro-5-chlorosulfonyl-2-methylbenzoate.

Molecular Properties

Compound Nameoxolan-3-ylmethyl 3-chloro-5-chlorosulfonyl-2-methylbenzoate
PubChem CID107100831
Molecular FormulaC13H14Cl2O5S
Molecular Weight353.22 g/mol
Exact Mass351.99
IUPAC Nameoxolan-3-ylmethyl 3-chloro-5-chlorosulfonyl-2-methylbenzoate
SMILESCc1c(Cl)cc(S(=O)(=O)Cl)cc1C(=O)OCC1CCOC1
InChIInChI=1S/C13H14Cl2O5S/c1-8-11(4-10(5-12(8)14)21(15,17)18)13(16)20-7-9-2-3-19-6-9/h4-5,9H,2-3,6-7H2,1H3
InChIKeyKTOUVSHOCHPTOJ-UHFFFAOYSA-N
XLogP2.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

oxolan-3-ylmethyl 3-chlorosulfonyl-5-methylbenzoate
CID 65374139
oxolan-3-ylmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 65375489
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CID 65375100
oxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate
CID 61237488
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CID 61238863
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CID 65373752
oxolan-3-ylmethyl 3-chlorosulfonyl-4-methoxybenzoate
CID 65373557
oxolan-3-yl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate
CID 81479311
oxolan-3-ylmethyl 5-amino-2,4-difluorobenzoate
CID 61316191
3-chloro-5-[cyclobutylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride
CID 107100665
oxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate
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CID 62046470

Frequently Asked Questions

What is the IUPAC name of oxolan-3-ylmethyl 3-chloro-5-chlorosulfonyl-2-methylbenzoate?
The IUPAC name of oxolan-3-ylmethyl 3-chloro-5-chlorosulfonyl-2-methylbenzoate (CID 107100831) is oxolan-3-ylmethyl 3-chloro-5-chlorosulfonyl-2-methylbenzoate.
What is the SMILES notation for oxolan-3-ylmethyl 3-chloro-5-chlorosulfonyl-2-methylbenzoate?
The canonical SMILES for oxolan-3-ylmethyl 3-chloro-5-chlorosulfonyl-2-methylbenzoate is Cc1c(Cl)cc(S(=O)(=O)Cl)cc1C(=O)OCC1CCOC1.
What is the InChIKey of oxolan-3-ylmethyl 3-chloro-5-chlorosulfonyl-2-methylbenzoate?
The InChIKey is KTOUVSHOCHPTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O5S/c1-8-11(4-10(5-12(8)14)21(15,17)18)13(16)20-7-9-2-3-19-6-9/h4-5,9H,2-3,6-7H2,1H3.
What are the key properties of oxolan-3-ylmethyl 3-chloro-5-chlorosulfonyl-2-methylbenzoate?
oxolan-3-ylmethyl 3-chloro-5-chlorosulfonyl-2-methylbenzoate has a molecular weight of 353.22 g/mol, XLogP of 2.77, 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-chloro-5-chlorosulfonyl-2-methylbenzoate is sourced from PubChem (CID 107100831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).