1,2-benzoxazol-3-ylmethanesulfonyl chloride

C8H6ClNO3S — CID 11390621

IUPAC1,2-benzoxazol-3-ylmethanesulfonyl chloride
SMILESO=S(=O)(Cl)Cc1noc2ccccc12
InChIInChI=1S/C8H6ClNO3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2
InChIKeyZREYTLWEJMYKRX-UHFFFAOYSA-N
MW231.66 g/mol
LogP1.90
Rot. Bonds2

About 1,2-benzoxazol-3-ylmethanesulfonyl chloride

1,2-benzoxazol-3-ylmethanesulfonyl chloride (PubChem CID 11390621) has the molecular formula C8H6ClNO3S and a molecular weight of 231.66 g/mol. Its IUPAC name is 1,2-benzoxazol-3-ylmethanesulfonyl chloride.

Molecular Properties

Compound Name1,2-benzoxazol-3-ylmethanesulfonyl chloride
PubChem CID11390621
Molecular FormulaC8H6ClNO3S
Molecular Weight231.66 g/mol
Exact Mass230.98
IUPAC Name1,2-benzoxazol-3-ylmethanesulfonyl chloride
SMILESO=S(=O)(Cl)Cc1noc2ccccc12
InChIInChI=1S/C8H6ClNO3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2
InChIKeyZREYTLWEJMYKRX-UHFFFAOYSA-N
XLogP1.90
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.66
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Zonisamide
CID 5734
3-Methyl-1,2-benzoxazole
CID 4068104
2-(1,2-Benzoxazol-3-yl)acetic acid
CID 301729
1,2-Benzisoxazole-3-methanesulfonamide, 5-fluoro-
CID 332592
1,2-Benzoxazole-5-sulfonyl chloride
CID 15158613
N-((1,2-Benzisoxazol-3-ylmethyl)sulfonyl)acetamide
CID 10467478
1,2-Benzoxazol-3-ylmethanesulfonimidic acid
CID 11967800
3-(Sulfamoylmethyl)-1,2-benzisoxazole sodium salt
CID 23617171
N-(3,6-dimethyl-1,2-benzoxazol-5-yl)ethanesulfonamide
CID 141414520
3-Ethyl-1,2-benzisoxazole
CID 365023
1,2-Benzisoxazole-3-acetamidoxime hydrochloride
CID 12272670
N-Methyl zonisamide
CID 12506974

Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazol-3-ylmethanesulfonyl chloride?
The IUPAC name of 1,2-benzoxazol-3-ylmethanesulfonyl chloride (CID 11390621) is 1,2-benzoxazol-3-ylmethanesulfonyl chloride.
What is the SMILES notation for 1,2-benzoxazol-3-ylmethanesulfonyl chloride?
The canonical SMILES for 1,2-benzoxazol-3-ylmethanesulfonyl chloride is O=S(=O)(Cl)Cc1noc2ccccc12.
What is the InChIKey of 1,2-benzoxazol-3-ylmethanesulfonyl chloride?
The InChIKey is ZREYTLWEJMYKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2.
What are the key properties of 1,2-benzoxazol-3-ylmethanesulfonyl chloride?
1,2-benzoxazol-3-ylmethanesulfonyl chloride has a molecular weight of 231.66 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzoxazol-3-ylmethanesulfonyl chloride is sourced from PubChem (CID 11390621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).