2-methyl-1,3-benzoxazole-5-sulfonyl chloride

C8H6ClNO3S — CID 43173616

IUPAC2-methyl-1,3-benzoxazole-5-sulfonyl chloride
SMILESCc1nc2cc(S(=O)(=O)Cl)ccc2o1
InChIInChI=1S/C8H6ClNO3S/c1-5-10-7-4-6(14(9,11)12)2-3-8(7)13-5/h2-4H,1H3
InChIKeySSSRYMIBBDEIES-UHFFFAOYSA-N
MW231.66 g/mol
LogP2.06
Rot. Bonds1

About 2-methyl-1,3-benzoxazole-5-sulfonyl chloride

2-methyl-1,3-benzoxazole-5-sulfonyl chloride (PubChem CID 43173616) has the molecular formula C8H6ClNO3S and a molecular weight of 231.66 g/mol. Its IUPAC name is 2-methyl-1,3-benzoxazole-5-sulfonyl chloride.

Molecular Properties

Compound Name2-methyl-1,3-benzoxazole-5-sulfonyl chloride
PubChem CID43173616
Molecular FormulaC8H6ClNO3S
Molecular Weight231.66 g/mol
Exact Mass230.98
IUPAC Name2-methyl-1,3-benzoxazole-5-sulfonyl chloride
SMILESCc1nc2cc(S(=O)(=O)Cl)ccc2o1
InChIInChI=1S/C8H6ClNO3S/c1-5-10-7-4-6(14(9,11)12)2-3-8(7)13-5/h2-4H,1H3
InChIKeySSSRYMIBBDEIES-UHFFFAOYSA-N
XLogP2.06
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.66
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-benzoxazole-5-sulfonyl chloride?
The IUPAC name of 2-methyl-1,3-benzoxazole-5-sulfonyl chloride (CID 43173616) is 2-methyl-1,3-benzoxazole-5-sulfonyl chloride.
What is the SMILES notation for 2-methyl-1,3-benzoxazole-5-sulfonyl chloride?
The canonical SMILES for 2-methyl-1,3-benzoxazole-5-sulfonyl chloride is Cc1nc2cc(S(=O)(=O)Cl)ccc2o1.
What is the InChIKey of 2-methyl-1,3-benzoxazole-5-sulfonyl chloride?
The InChIKey is SSSRYMIBBDEIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3S/c1-5-10-7-4-6(14(9,11)12)2-3-8(7)13-5/h2-4H,1H3.
What are the key properties of 2-methyl-1,3-benzoxazole-5-sulfonyl chloride?
2-methyl-1,3-benzoxazole-5-sulfonyl chloride has a molecular weight of 231.66 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-benzoxazole-5-sulfonyl chloride is sourced from PubChem (CID 43173616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).