3-chloro-5-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride

C12H13Cl2NO4S — CID 66262669

IUPAC3-chloro-5-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(Cl)c1NC(=O)C1CCOC1
InChIInChI=1S/C12H13Cl2NO4S/c1-7-4-9(20(14,17)18)5-10(13)11(7)15-12(16)8-2-3-19-6-8/h4-5,8H,2-3,6H2,1H3,(H,15,16)
InChIKeyRBVMHMXUFGTJPF-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.55
Rot. Bonds3

About 3-chloro-5-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride

3-chloro-5-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride (PubChem CID 66262669) has the molecular formula C12H13Cl2NO4S and a molecular weight of 338.21 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-5-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride
PubChem CID66262669
Molecular FormulaC12H13Cl2NO4S
Molecular Weight338.21 g/mol
Exact Mass336.99
IUPAC Name3-chloro-5-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(Cl)c1NC(=O)C1CCOC1
InChIInChI=1S/C12H13Cl2NO4S/c1-7-4-9(20(14,17)18)5-10(13)11(7)15-12(16)8-2-3-19-6-8/h4-5,8H,2-3,6H2,1H3,(H,15,16)
InChIKeyRBVMHMXUFGTJPF-UHFFFAOYSA-N
XLogP2.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride?
The IUPAC name of 3-chloro-5-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride (CID 66262669) is 3-chloro-5-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-5-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-5-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)cc(Cl)c1NC(=O)C1CCOC1.
What is the InChIKey of 3-chloro-5-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride?
The InChIKey is RBVMHMXUFGTJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4S/c1-7-4-9(20(14,17)18)5-10(13)11(7)15-12(16)8-2-3-19-6-8/h4-5,8H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 3-chloro-5-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride?
3-chloro-5-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride has a molecular weight of 338.21 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride is sourced from PubChem (CID 66262669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).