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

C11H12ClNO3S — CID 82358036

IUPAC2-(2-methylpropyl)-1,3-benzoxazole-6-sulfonyl chloride
SMILESCC(C)Cc1nc2ccc(S(=O)(=O)Cl)cc2o1
InChIInChI=1S/C11H12ClNO3S/c1-7(2)5-11-13-9-4-3-8(17(12,14)15)6-10(9)16-11/h3-4,6-7H,5H2,1-2H3
InChIKeyTZFJFXYSXGSWKN-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.95
Rot. Bonds3

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

2-(2-methylpropyl)-1,3-benzoxazole-6-sulfonyl chloride (PubChem CID 82358036) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1,3-benzoxazole-6-sulfonyl chloride.

Molecular Properties

Compound Name2-(2-methylpropyl)-1,3-benzoxazole-6-sulfonyl chloride
PubChem CID82358036
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Name2-(2-methylpropyl)-1,3-benzoxazole-6-sulfonyl chloride
SMILESCC(C)Cc1nc2ccc(S(=O)(=O)Cl)cc2o1
InChIInChI=1S/C11H12ClNO3S/c1-7(2)5-11-13-9-4-3-8(17(12,14)15)6-10(9)16-11/h3-4,6-7H,5H2,1-2H3
InChIKeyTZFJFXYSXGSWKN-UHFFFAOYSA-N
XLogP2.95
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-butyl-1,3-benzoxazole-6-sulfonyl chloride
CID 82358031
2-acetyl-1,3-benzoxazole-6-sulfonyl chloride
CID 131464668
2-(aminomethyl)-1,3-benzoxazole-5-sulfonyl chloride
CID 118804083
2-ethyl-3-methyl-4-(6-sulfo-1,3-benzoxazol-2-yl)butanoic acid
CID 151796278
2-pyridin-4-yl-1,3-benzoxazole-6-sulfonyl chloride
CID 82358057
2-(2-methylphenyl)-1,3-benzoxazole-6-sulfonyl chloride
CID 82358041
2-(hydroxymethyl)-1,3-benzoxazole-6-sulfonamide
CID 118848958
2-(cyanomethyl)-1,3-benzoxazole-5-sulfonyl chloride
CID 118826604
5,6-dimethoxy-2-(2-methylpropyl)-1,3-benzoxazole
CID 82231715
2-(3-chlorophenyl)-1,3-benzoxazole-6-sulfonyl chloride
CID 82358054
3-(6-chloro-1,3-benzoxazol-2-yl)-2-methylpropan-1-amine
CID 81434041
1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone
CID 82285127

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1,3-benzoxazole-6-sulfonyl chloride?
The IUPAC name of 2-(2-methylpropyl)-1,3-benzoxazole-6-sulfonyl chloride (CID 82358036) is 2-(2-methylpropyl)-1,3-benzoxazole-6-sulfonyl chloride.
What is the SMILES notation for 2-(2-methylpropyl)-1,3-benzoxazole-6-sulfonyl chloride?
The canonical SMILES for 2-(2-methylpropyl)-1,3-benzoxazole-6-sulfonyl chloride is CC(C)Cc1nc2ccc(S(=O)(=O)Cl)cc2o1.
What is the InChIKey of 2-(2-methylpropyl)-1,3-benzoxazole-6-sulfonyl chloride?
The InChIKey is TZFJFXYSXGSWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c1-7(2)5-11-13-9-4-3-8(17(12,14)15)6-10(9)16-11/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-1,3-benzoxazole-6-sulfonyl chloride?
2-(2-methylpropyl)-1,3-benzoxazole-6-sulfonyl chloride has a molecular weight of 273.74 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1,3-benzoxazole-6-sulfonyl chloride is sourced from PubChem (CID 82358036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).