4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazole

C18H11ClFNO2S2 — CID 70694918

IUPAC4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazole
SMILESCc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)cc3cc(F)ccc3c2s1
InChIInChI=1S/C18H11ClFNO2S2/c1-10-21-17-16(25(22,23)14-5-2-12(19)3-6-14)9-11-8-13(20)4-7-15(11)18(17)24-10/h2-9H,1H3
InChIKeyLFEGVMYTHCRUQF-UHFFFAOYSA-N
MW391.88 g/mol
LogP5.38
Rot. Bonds2

About 4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazole

4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazole (PubChem CID 70694918) has the molecular formula C18H11ClFNO2S2 and a molecular weight of 391.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazole
PubChem CID70694918
Molecular FormulaC18H11ClFNO2S2
Molecular Weight391.88 g/mol
Exact Mass390.99
IUPAC Name4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazole
SMILESCc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)cc3cc(F)ccc3c2s1
InChIInChI=1S/C18H11ClFNO2S2/c1-10-21-17-16(25(22,23)14-5-2-12(19)3-6-14)9-11-8-13(20)4-7-15(11)18(17)24-10/h2-9H,1H3
InChIKeyLFEGVMYTHCRUQF-UHFFFAOYSA-N
XLogP5.38
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.88
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazole?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazole (CID 70694918) is 4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazole.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazole?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazole is Cc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)cc3cc(F)ccc3c2s1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazole?
The InChIKey is LFEGVMYTHCRUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFNO2S2/c1-10-21-17-16(25(22,23)14-5-2-12(19)3-6-14)9-11-8-13(20)4-7-15(11)18(17)24-10/h2-9H,1H3.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazole?
4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazole has a molecular weight of 391.88 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazole is sourced from PubChem (CID 70694918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).