2-(2-methyl-1,3-benzoxazol-4-yl)ethanesulfonyl chloride

C10H10ClNO3S — CID 84709935

IUPAC2-(2-methyl-1,3-benzoxazol-4-yl)ethanesulfonyl chloride
SMILESCc1nc2c(CCS(=O)(=O)Cl)cccc2o1
InChIInChI=1S/C10H10ClNO3S/c1-7-12-10-8(5-6-16(11,13)14)3-2-4-9(10)15-7/h2-4H,5-6H2,1H3
InChIKeyGTNMCVVCFMYFEL-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.25
Rot. Bonds3

About 2-(2-methyl-1,3-benzoxazol-4-yl)ethanesulfonyl chloride

2-(2-methyl-1,3-benzoxazol-4-yl)ethanesulfonyl chloride (PubChem CID 84709935) has the molecular formula C10H10ClNO3S and a molecular weight of 259.71 g/mol. Its IUPAC name is 2-(2-methyl-1,3-benzoxazol-4-yl)ethanesulfonyl chloride.

Molecular Properties

Compound Name2-(2-methyl-1,3-benzoxazol-4-yl)ethanesulfonyl chloride
PubChem CID84709935
Molecular FormulaC10H10ClNO3S
Molecular Weight259.71 g/mol
Exact Mass259.01
IUPAC Name2-(2-methyl-1,3-benzoxazol-4-yl)ethanesulfonyl chloride
SMILESCc1nc2c(CCS(=O)(=O)Cl)cccc2o1
InChIInChI=1S/C10H10ClNO3S/c1-7-12-10-8(5-6-16(11,13)14)3-2-4-9(10)15-7/h2-4H,5-6H2,1H3
InChIKeyGTNMCVVCFMYFEL-UHFFFAOYSA-N
XLogP2.25
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methyl-1,3-benzoxazol-4-yl)propan-1-ol
CID 117282271
4-butyl-2-ethyl-1,3-benzoxazole
CID 174743684
ethyl 2-methyl-1,3-benzoxazole-4-sulfonate
CID 119084074
2-(1-methylindazol-7-yl)ethanesulfonyl chloride
CID 84709598
2-methyl-4-(piperazin-1-ylmethyl)-1,3-benzoxazole
CID 82510160
(2-methyl-1,3-benzoxazol-4-yl)methanol;methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 158641727
1-(2-methyl-1,3-benzoxazol-4-yl)ethanone
CID 59626054
2-(1-methylindol-7-yl)ethanesulfonyl chloride
CID 84709242
2-(4-ethyl-1,3-benzoxazol-2-yl)acetonitrile
CID 130784394
2-(1-benzofuran-7-yl)ethanesulfonyl chloride
CID 84704690
4-methyl-N-(2-methyl-1,3-benzoxazol-4-yl)benzenesulfonamide
CID 169371778
1-(5-methoxy-1,3-thiazol-2-yl)-3-[2-(2-methyl-1,3-benzoxazol-4-yl)ethyl]urea
CID 138054349

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-benzoxazol-4-yl)ethanesulfonyl chloride?
The IUPAC name of 2-(2-methyl-1,3-benzoxazol-4-yl)ethanesulfonyl chloride (CID 84709935) is 2-(2-methyl-1,3-benzoxazol-4-yl)ethanesulfonyl chloride.
What is the SMILES notation for 2-(2-methyl-1,3-benzoxazol-4-yl)ethanesulfonyl chloride?
The canonical SMILES for 2-(2-methyl-1,3-benzoxazol-4-yl)ethanesulfonyl chloride is Cc1nc2c(CCS(=O)(=O)Cl)cccc2o1.
What is the InChIKey of 2-(2-methyl-1,3-benzoxazol-4-yl)ethanesulfonyl chloride?
The InChIKey is GTNMCVVCFMYFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3S/c1-7-12-10-8(5-6-16(11,13)14)3-2-4-9(10)15-7/h2-4H,5-6H2,1H3.
What are the key properties of 2-(2-methyl-1,3-benzoxazol-4-yl)ethanesulfonyl chloride?
2-(2-methyl-1,3-benzoxazol-4-yl)ethanesulfonyl chloride has a molecular weight of 259.71 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-benzoxazol-4-yl)ethanesulfonyl chloride is sourced from PubChem (CID 84709935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).