2-(3-chlorophenyl)-1,3-benzoxazole-6-sulfonyl chloride

C13H7Cl2NO3S — CID 82358054

IUPAC2-(3-chlorophenyl)-1,3-benzoxazole-6-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc2nc(-c3cccc(Cl)c3)oc2c1
InChIInChI=1S/C13H7Cl2NO3S/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(20(15,17)18)7-12(11)19-13/h1-7H
InChIKeyDYSGCMACBNXBAO-UHFFFAOYSA-N
MW328.18 g/mol
LogP4.08
Rot. Bonds2

About 2-(3-chlorophenyl)-1,3-benzoxazole-6-sulfonyl chloride

2-(3-chlorophenyl)-1,3-benzoxazole-6-sulfonyl chloride (PubChem CID 82358054) has the molecular formula C13H7Cl2NO3S and a molecular weight of 328.18 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1,3-benzoxazole-6-sulfonyl chloride.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1,3-benzoxazole-6-sulfonyl chloride
PubChem CID82358054
Molecular FormulaC13H7Cl2NO3S
Molecular Weight328.18 g/mol
Exact Mass326.95
IUPAC Name2-(3-chlorophenyl)-1,3-benzoxazole-6-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc2nc(-c3cccc(Cl)c3)oc2c1
InChIInChI=1S/C13H7Cl2NO3S/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(20(15,17)18)7-12(11)19-13/h1-7H
InChIKeyDYSGCMACBNXBAO-UHFFFAOYSA-N
XLogP4.08
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1,3-benzoxazole-6-sulfonyl chloride?
The IUPAC name of 2-(3-chlorophenyl)-1,3-benzoxazole-6-sulfonyl chloride (CID 82358054) is 2-(3-chlorophenyl)-1,3-benzoxazole-6-sulfonyl chloride.
What is the SMILES notation for 2-(3-chlorophenyl)-1,3-benzoxazole-6-sulfonyl chloride?
The canonical SMILES for 2-(3-chlorophenyl)-1,3-benzoxazole-6-sulfonyl chloride is O=S(=O)(Cl)c1ccc2nc(-c3cccc(Cl)c3)oc2c1.
What is the InChIKey of 2-(3-chlorophenyl)-1,3-benzoxazole-6-sulfonyl chloride?
The InChIKey is DYSGCMACBNXBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NO3S/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(20(15,17)18)7-12(11)19-13/h1-7H.
What are the key properties of 2-(3-chlorophenyl)-1,3-benzoxazole-6-sulfonyl chloride?
2-(3-chlorophenyl)-1,3-benzoxazole-6-sulfonyl chloride has a molecular weight of 328.18 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1,3-benzoxazole-6-sulfonyl chloride is sourced from PubChem (CID 82358054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).