3-tert-butyl-4-chloro-1,2-oxazole-5-sulfonyl chloride

C7H9Cl2NO3S — CID 125424291

IUPAC3-tert-butyl-4-chloro-1,2-oxazole-5-sulfonyl chloride
SMILESCC(C)(C)c1noc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C7H9Cl2NO3S/c1-7(2,3)5-4(8)6(13-10-5)14(9,11)12/h1-3H3
InChIKeyHRXDNHGIWZADAH-UHFFFAOYSA-N
MW258.13 g/mol
LogP2.55
Rot. Bonds1

About 3-tert-butyl-4-chloro-1,2-oxazole-5-sulfonyl chloride

3-tert-butyl-4-chloro-1,2-oxazole-5-sulfonyl chloride (PubChem CID 125424291) has the molecular formula C7H9Cl2NO3S and a molecular weight of 258.13 g/mol. Its IUPAC name is 3-tert-butyl-4-chloro-1,2-oxazole-5-sulfonyl chloride.

Molecular Properties

Compound Name3-tert-butyl-4-chloro-1,2-oxazole-5-sulfonyl chloride
PubChem CID125424291
Molecular FormulaC7H9Cl2NO3S
Molecular Weight258.13 g/mol
Exact Mass256.97
IUPAC Name3-tert-butyl-4-chloro-1,2-oxazole-5-sulfonyl chloride
SMILESCC(C)(C)c1noc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C7H9Cl2NO3S/c1-7(2,3)5-4(8)6(13-10-5)14(9,11)12/h1-3H3
InChIKeyHRXDNHGIWZADAH-UHFFFAOYSA-N
XLogP2.55
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-chloro-1,2-oxazole-5-sulfonyl chloride?
The IUPAC name of 3-tert-butyl-4-chloro-1,2-oxazole-5-sulfonyl chloride (CID 125424291) is 3-tert-butyl-4-chloro-1,2-oxazole-5-sulfonyl chloride.
What is the SMILES notation for 3-tert-butyl-4-chloro-1,2-oxazole-5-sulfonyl chloride?
The canonical SMILES for 3-tert-butyl-4-chloro-1,2-oxazole-5-sulfonyl chloride is CC(C)(C)c1noc(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of 3-tert-butyl-4-chloro-1,2-oxazole-5-sulfonyl chloride?
The InChIKey is HRXDNHGIWZADAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl2NO3S/c1-7(2,3)5-4(8)6(13-10-5)14(9,11)12/h1-3H3.
What are the key properties of 3-tert-butyl-4-chloro-1,2-oxazole-5-sulfonyl chloride?
3-tert-butyl-4-chloro-1,2-oxazole-5-sulfonyl chloride has a molecular weight of 258.13 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-chloro-1,2-oxazole-5-sulfonyl chloride is sourced from PubChem (CID 125424291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).