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

C10H10ClNO3S — CID 83825760

IUPAC2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride
SMILESCC(C)c1nc2cccc(S(=O)(=O)Cl)c2o1
InChIInChI=1S/C10H10ClNO3S/c1-6(2)10-12-7-4-3-5-8(9(7)15-10)16(11,13)14/h3-6H,1-2H3
InChIKeyIJAJQWKCPNXKGB-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.88
Rot. Bonds2

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

2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride (PubChem CID 83825760) has the molecular formula C10H10ClNO3S and a molecular weight of 259.71 g/mol. Its IUPAC name is 2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride.

Molecular Properties

Compound Name2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride
PubChem CID83825760
Molecular FormulaC10H10ClNO3S
Molecular Weight259.71 g/mol
Exact Mass259.01
IUPAC Name2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride
SMILESCC(C)c1nc2cccc(S(=O)(=O)Cl)c2o1
InChIInChI=1S/C10H10ClNO3S/c1-6(2)10-12-7-4-3-5-8(9(7)15-10)16(11,13)14/h3-6H,1-2H3
InChIKeyIJAJQWKCPNXKGB-UHFFFAOYSA-N
XLogP2.88
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride?
The IUPAC name of 2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride (CID 83825760) is 2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride.
What is the SMILES notation for 2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride?
The canonical SMILES for 2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride is CC(C)c1nc2cccc(S(=O)(=O)Cl)c2o1.
What is the InChIKey of 2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride?
The InChIKey is IJAJQWKCPNXKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3S/c1-6(2)10-12-7-4-3-5-8(9(7)15-10)16(11,13)14/h3-6H,1-2H3.
What are the key properties of 2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride?
2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride has a molecular weight of 259.71 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride is sourced from PubChem (CID 83825760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).