7-(hydroxymethyl)-1,3-benzoxazole-2-sulfonyl chloride

C8H6ClNO4S — CID 131278873

IUPAC7-(hydroxymethyl)-1,3-benzoxazole-2-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nc2cccc(CO)c2o1
InChIInChI=1S/C8H6ClNO4S/c9-15(12,13)8-10-6-3-1-2-5(4-11)7(6)14-8/h1-3,11H,4H2
InChIKeyNTJNMQIGGFYPQW-UHFFFAOYSA-N
MW247.66 g/mol
LogP1.25
Rot. Bonds2

About 7-(hydroxymethyl)-1,3-benzoxazole-2-sulfonyl chloride

7-(hydroxymethyl)-1,3-benzoxazole-2-sulfonyl chloride (PubChem CID 131278873) has the molecular formula C8H6ClNO4S and a molecular weight of 247.66 g/mol. Its IUPAC name is 7-(hydroxymethyl)-1,3-benzoxazole-2-sulfonyl chloride.

Molecular Properties

Compound Name7-(hydroxymethyl)-1,3-benzoxazole-2-sulfonyl chloride
PubChem CID131278873
Molecular FormulaC8H6ClNO4S
Molecular Weight247.66 g/mol
Exact Mass246.97
IUPAC Name7-(hydroxymethyl)-1,3-benzoxazole-2-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nc2cccc(CO)c2o1
InChIInChI=1S/C8H6ClNO4S/c9-15(12,13)8-10-6-3-1-2-5(4-11)7(6)14-8/h1-3,11H,4H2
InChIKeyNTJNMQIGGFYPQW-UHFFFAOYSA-N
XLogP1.25
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.66
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-1,3-benzoxazole-2-sulfonyl chloride?
The IUPAC name of 7-(hydroxymethyl)-1,3-benzoxazole-2-sulfonyl chloride (CID 131278873) is 7-(hydroxymethyl)-1,3-benzoxazole-2-sulfonyl chloride.
What is the SMILES notation for 7-(hydroxymethyl)-1,3-benzoxazole-2-sulfonyl chloride?
The canonical SMILES for 7-(hydroxymethyl)-1,3-benzoxazole-2-sulfonyl chloride is O=S(=O)(Cl)c1nc2cccc(CO)c2o1.
What is the InChIKey of 7-(hydroxymethyl)-1,3-benzoxazole-2-sulfonyl chloride?
The InChIKey is NTJNMQIGGFYPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO4S/c9-15(12,13)8-10-6-3-1-2-5(4-11)7(6)14-8/h1-3,11H,4H2.
What are the key properties of 7-(hydroxymethyl)-1,3-benzoxazole-2-sulfonyl chloride?
7-(hydroxymethyl)-1,3-benzoxazole-2-sulfonyl chloride has a molecular weight of 247.66 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-1,3-benzoxazole-2-sulfonyl chloride is sourced from PubChem (CID 131278873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).