6-chloro-2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride

C10H9Cl2NO3S — CID 123726710

IUPAC6-chloro-2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride
SMILESCC(C)c1nc2ccc(Cl)c(S(=O)(=O)Cl)c2o1
InChIInChI=1S/C10H9Cl2NO3S/c1-5(2)10-13-7-4-3-6(11)9(8(7)16-10)17(12,14)15/h3-5H,1-2H3
InChIKeyKCYMAWZAYSANSE-UHFFFAOYSA-N
MW294.16 g/mol
LogP3.53
Rot. Bonds2

About 6-chloro-2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride

6-chloro-2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride (PubChem CID 123726710) has the molecular formula C10H9Cl2NO3S and a molecular weight of 294.16 g/mol. Its IUPAC name is 6-chloro-2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride.

Molecular Properties

Compound Name6-chloro-2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride
PubChem CID123726710
Molecular FormulaC10H9Cl2NO3S
Molecular Weight294.16 g/mol
Exact Mass292.97
IUPAC Name6-chloro-2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride
SMILESCC(C)c1nc2ccc(Cl)c(S(=O)(=O)Cl)c2o1
InChIInChI=1S/C10H9Cl2NO3S/c1-5(2)10-13-7-4-3-6(11)9(8(7)16-10)17(12,14)15/h3-5H,1-2H3
InChIKeyKCYMAWZAYSANSE-UHFFFAOYSA-N
XLogP3.53
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride?
The IUPAC name of 6-chloro-2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride (CID 123726710) is 6-chloro-2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride.
What is the SMILES notation for 6-chloro-2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride?
The canonical SMILES for 6-chloro-2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride is CC(C)c1nc2ccc(Cl)c(S(=O)(=O)Cl)c2o1.
What is the InChIKey of 6-chloro-2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride?
The InChIKey is KCYMAWZAYSANSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO3S/c1-5(2)10-13-7-4-3-6(11)9(8(7)16-10)17(12,14)15/h3-5H,1-2H3.
What are the key properties of 6-chloro-2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride?
6-chloro-2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride has a molecular weight of 294.16 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride is sourced from PubChem (CID 123726710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).