2-butyl-1,3-benzoxazole-6-sulfonyl chloride

C11H12ClNO3S — CID 82358031

IUPAC2-butyl-1,3-benzoxazole-6-sulfonyl chloride
SMILESCCCCc1nc2ccc(S(=O)(=O)Cl)cc2o1
InChIInChI=1S/C11H12ClNO3S/c1-2-3-4-11-13-9-6-5-8(17(12,14)15)7-10(9)16-11/h5-7H,2-4H2,1H3
InChIKeyMRRYUHKWWQSMCT-UHFFFAOYSA-N
MW273.74 g/mol
LogP3.10
Rot. Bonds4

About 2-butyl-1,3-benzoxazole-6-sulfonyl chloride

2-butyl-1,3-benzoxazole-6-sulfonyl chloride (PubChem CID 82358031) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is 2-butyl-1,3-benzoxazole-6-sulfonyl chloride.

Molecular Properties

Compound Name2-butyl-1,3-benzoxazole-6-sulfonyl chloride
PubChem CID82358031
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Name2-butyl-1,3-benzoxazole-6-sulfonyl chloride
SMILESCCCCc1nc2ccc(S(=O)(=O)Cl)cc2o1
InChIInChI=1S/C11H12ClNO3S/c1-2-3-4-11-13-9-6-5-8(17(12,14)15)7-10(9)16-11/h5-7H,2-4H2,1H3
InChIKeyMRRYUHKWWQSMCT-UHFFFAOYSA-N
XLogP3.10
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-butyl-1,3-benzoxazole-6-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methylpropyl)-1,3-benzoxazole-6-sulfonyl chloride
CID 82358036
N-(2-butyl-1,3-benzoxazol-6-yl)-4-methylbenzenesulfonamide
CID 169370870
6-(bromomethyl)-2-butyl-1,3-benzoxazole
CID 146453858
5-ethylsulfonyl-2-hexyl-1,3-benzoxazole
CID 68741368
2-acetyl-1,3-benzoxazole-6-sulfonyl chloride
CID 131464668
2-butyl-5-chloro-1,3-benzoxazole
CID 3726019
2-(2-methylphenyl)-1,3-benzoxazole-6-sulfonyl chloride
CID 82358041
2-(aminomethyl)-1,3-benzoxazole-5-sulfonyl chloride
CID 118804083
N-(2-butyl-1,3-benzoxazol-5-yl)methanesulfonamide
CID 22973776
2-pentyl-1,3-benzoxazole
CID 23425
methyl 2-octyl-1,3-benzoxazole-6-carboxylate
CID 10732176
2-pyridin-4-yl-1,3-benzoxazole-6-sulfonyl chloride
CID 82358057

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,3-benzoxazole-6-sulfonyl chloride?
The IUPAC name of 2-butyl-1,3-benzoxazole-6-sulfonyl chloride (CID 82358031) is 2-butyl-1,3-benzoxazole-6-sulfonyl chloride.
What is the SMILES notation for 2-butyl-1,3-benzoxazole-6-sulfonyl chloride?
The canonical SMILES for 2-butyl-1,3-benzoxazole-6-sulfonyl chloride is CCCCc1nc2ccc(S(=O)(=O)Cl)cc2o1.
What is the InChIKey of 2-butyl-1,3-benzoxazole-6-sulfonyl chloride?
The InChIKey is MRRYUHKWWQSMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c1-2-3-4-11-13-9-6-5-8(17(12,14)15)7-10(9)16-11/h5-7H,2-4H2,1H3.
What are the key properties of 2-butyl-1,3-benzoxazole-6-sulfonyl chloride?
2-butyl-1,3-benzoxazole-6-sulfonyl chloride has a molecular weight of 273.74 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,3-benzoxazole-6-sulfonyl chloride is sourced from PubChem (CID 82358031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).