4-(1,3-benzoxazol-2-ylsulfonyl)-3-chloro-1-benzothiophene-2-sulfonyl chloride

C15H7Cl2NO5S3 — CID 141079511

IUPAC4-(1,3-benzoxazol-2-ylsulfonyl)-3-chloro-1-benzothiophene-2-sulfonyl chloride
SMILESO=S(=O)(Cl)c1sc2cccc(S(=O)(=O)c3nc4ccccc4o3)c2c1Cl
InChIInChI=1S/C15H7Cl2NO5S3/c16-13-12-10(24-14(13)26(17,21)22)6-3-7-11(12)25(19,20)15-18-8-4-1-2-5-9(8)23-15/h1-7H
InChIKeyGTHPUONYLWFSPV-UHFFFAOYSA-N
MW448.33 g/mol
LogP4.46
Rot. Bonds3

About 4-(1,3-benzoxazol-2-ylsulfonyl)-3-chloro-1-benzothiophene-2-sulfonyl chloride

4-(1,3-benzoxazol-2-ylsulfonyl)-3-chloro-1-benzothiophene-2-sulfonyl chloride (PubChem CID 141079511) has the molecular formula C15H7Cl2NO5S3 and a molecular weight of 448.33 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfonyl)-3-chloro-1-benzothiophene-2-sulfonyl chloride.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfonyl)-3-chloro-1-benzothiophene-2-sulfonyl chloride
PubChem CID141079511
Molecular FormulaC15H7Cl2NO5S3
Molecular Weight448.33 g/mol
Exact Mass446.89
IUPAC Name4-(1,3-benzoxazol-2-ylsulfonyl)-3-chloro-1-benzothiophene-2-sulfonyl chloride
SMILESO=S(=O)(Cl)c1sc2cccc(S(=O)(=O)c3nc4ccccc4o3)c2c1Cl
InChIInChI=1S/C15H7Cl2NO5S3/c16-13-12-10(24-14(13)26(17,21)22)6-3-7-11(12)25(19,20)15-18-8-4-1-2-5-9(8)23-15/h1-7H
InChIKeyGTHPUONYLWFSPV-UHFFFAOYSA-N
XLogP4.46
TPSA94.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzoxazole-2-sulfonic acid;silver
CID 160787540
N-(1,3-benzoxazol-2-yl-methyl-oxo-λ6-sulfanylidene)sulfamoyl chloride
CID 125425075
2-chloro-1,3-benzothiazole-4-sulfonyl chloride
CID 54485520
2-(trifluoromethylsulfonyl)-1,3-benzoxazole
CID 154146633
N,N-dimethyl-1,3-benzoxazole-2-sulfonamide
CID 71369895
formamide;2-methylsulfonyl-1,3-benzoxazole
CID 67836610
N-propan-2-yl-1,3-benzoxazole-2-sulfonamide
CID 71633138
2-(azonan-1-ylsulfonyl)-1,3-benzoxazole
CID 175303024
1,3-benzoxazol-2-ylmethanesulfonic acid
CID 12745947
2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 32678883
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4674669
2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonyl chloride
CID 131190249

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylsulfonyl)-3-chloro-1-benzothiophene-2-sulfonyl chloride?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfonyl)-3-chloro-1-benzothiophene-2-sulfonyl chloride (CID 141079511) is 4-(1,3-benzoxazol-2-ylsulfonyl)-3-chloro-1-benzothiophene-2-sulfonyl chloride.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfonyl)-3-chloro-1-benzothiophene-2-sulfonyl chloride?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfonyl)-3-chloro-1-benzothiophene-2-sulfonyl chloride is O=S(=O)(Cl)c1sc2cccc(S(=O)(=O)c3nc4ccccc4o3)c2c1Cl.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfonyl)-3-chloro-1-benzothiophene-2-sulfonyl chloride?
The InChIKey is GTHPUONYLWFSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl2NO5S3/c16-13-12-10(24-14(13)26(17,21)22)6-3-7-11(12)25(19,20)15-18-8-4-1-2-5-9(8)23-15/h1-7H.
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfonyl)-3-chloro-1-benzothiophene-2-sulfonyl chloride?
4-(1,3-benzoxazol-2-ylsulfonyl)-3-chloro-1-benzothiophene-2-sulfonyl chloride has a molecular weight of 448.33 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfonyl)-3-chloro-1-benzothiophene-2-sulfonyl chloride is sourced from PubChem (CID 141079511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).