6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-sulfonic acid

C13H15BClNO5S2 — CID 75486706

IUPAC6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-sulfonic acid
SMILESCC1(C)OB(c2cc(Cl)cc3sc(S(=O)(=O)O)nc23)OC1(C)C
InChIInChI=1S/C13H15BClNO5S2/c1-12(2)13(3,4)21-14(20-12)8-5-7(15)6-9-10(8)16-11(22-9)23(17,18)19/h5-6H,1-4H3,(H,17,18,19)
InChIKeyPPNSOHQNKMQAEP-UHFFFAOYSA-N
MW375.66 g/mol
LogP2.50
Rot. Bonds2

About 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-sulfonic acid

6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-sulfonic acid (PubChem CID 75486706) has the molecular formula C13H15BClNO5S2 and a molecular weight of 375.66 g/mol. Its IUPAC name is 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-sulfonic acid.

Molecular Properties

Compound Name6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-sulfonic acid
PubChem CID75486706
Molecular FormulaC13H15BClNO5S2
Molecular Weight375.66 g/mol
Exact Mass375.02
IUPAC Name6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-sulfonic acid
SMILESCC1(C)OB(c2cc(Cl)cc3sc(S(=O)(=O)O)nc23)OC1(C)C
InChIInChI=1S/C13H15BClNO5S2/c1-12(2)13(3,4)21-14(20-12)8-5-7(15)6-9-10(8)16-11(22-9)23(17,18)19/h5-6H,1-4H3,(H,17,18,19)
InChIKeyPPNSOHQNKMQAEP-UHFFFAOYSA-N
XLogP2.50
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.66
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-sulfonic acid?
The IUPAC name of 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-sulfonic acid (CID 75486706) is 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-sulfonic acid.
What is the SMILES notation for 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-sulfonic acid?
The canonical SMILES for 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-sulfonic acid is CC1(C)OB(c2cc(Cl)cc3sc(S(=O)(=O)O)nc23)OC1(C)C.
What is the InChIKey of 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-sulfonic acid?
The InChIKey is PPNSOHQNKMQAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BClNO5S2/c1-12(2)13(3,4)21-14(20-12)8-5-7(15)6-9-10(8)16-11(22-9)23(17,18)19/h5-6H,1-4H3,(H,17,18,19).
What are the key properties of 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-sulfonic acid?
6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-sulfonic acid has a molecular weight of 375.66 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole-2-sulfonic acid is sourced from PubChem (CID 75486706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).