(2-methyl-1,3-benzoxazol-5-yl) 5-chloro-2-methoxybenzenesulfonate

C15H12ClNO5S — CID 110504507

IUPAC(2-methyl-1,3-benzoxazol-5-yl) 5-chloro-2-methoxybenzenesulfonate
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Oc1ccc2oc(C)nc2c1
InChIInChI=1S/C15H12ClNO5S/c1-9-17-12-8-11(4-6-13(12)21-9)22-23(18,19)15-7-10(16)3-5-14(15)20-2/h3-8H,1-2H3
InChIKeyVOWSBEMKTCAWRV-UHFFFAOYSA-N
MW353.78 g/mol
LogP3.57
Rot. Bonds4

About (2-methyl-1,3-benzoxazol-5-yl) 5-chloro-2-methoxybenzenesulfonate

(2-methyl-1,3-benzoxazol-5-yl) 5-chloro-2-methoxybenzenesulfonate (PubChem CID 110504507) has the molecular formula C15H12ClNO5S and a molecular weight of 353.78 g/mol. Its IUPAC name is (2-methyl-1,3-benzoxazol-5-yl) 5-chloro-2-methoxybenzenesulfonate.

Molecular Properties

Compound Name(2-methyl-1,3-benzoxazol-5-yl) 5-chloro-2-methoxybenzenesulfonate
PubChem CID110504507
Molecular FormulaC15H12ClNO5S
Molecular Weight353.78 g/mol
Exact Mass353.01
IUPAC Name(2-methyl-1,3-benzoxazol-5-yl) 5-chloro-2-methoxybenzenesulfonate
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Oc1ccc2oc(C)nc2c1
InChIInChI=1S/C15H12ClNO5S/c1-9-17-12-8-11(4-6-13(12)21-9)22-23(18,19)15-7-10(16)3-5-14(15)20-2/h3-8H,1-2H3
InChIKeyVOWSBEMKTCAWRV-UHFFFAOYSA-N
XLogP3.57
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-1,3-benzoxazol-6-yl) 2-methoxy-5-methylbenzenesulfonate
CID 110504421
(2-methyl-1,3-benzoxazol-6-yl) 4-chlorobenzenesulfonate
CID 110504429
5-chloro-2-methyl-1,3-benzoxazole
CID 29510
(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 26946259
(4-ethylphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 39845883
ethane;5-methoxy-2-methyl-1,3-benzoxazole
CID 176938802
ethane;5-methoxy-2-methyl-1,3-benzoxazole
CID 145041643
methyl 5-chloro-2-methoxybenzenesulfonate
CID 89056294
(4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 2282214
N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-1,3-benzoxazol-5-yl)acetamide
CID 110773873
[4-(1-benzylbenzimidazol-2-yl)phenyl] 5-chloro-2-methoxybenzenesulfonate
CID 110504374
dibenzofuran-2-yl 2,5-dimethoxybenzenesulfonate
CID 2133595

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzoxazol-5-yl) 5-chloro-2-methoxybenzenesulfonate?
The IUPAC name of (2-methyl-1,3-benzoxazol-5-yl) 5-chloro-2-methoxybenzenesulfonate (CID 110504507) is (2-methyl-1,3-benzoxazol-5-yl) 5-chloro-2-methoxybenzenesulfonate.
What is the SMILES notation for (2-methyl-1,3-benzoxazol-5-yl) 5-chloro-2-methoxybenzenesulfonate?
The canonical SMILES for (2-methyl-1,3-benzoxazol-5-yl) 5-chloro-2-methoxybenzenesulfonate is COc1ccc(Cl)cc1S(=O)(=O)Oc1ccc2oc(C)nc2c1.
What is the InChIKey of (2-methyl-1,3-benzoxazol-5-yl) 5-chloro-2-methoxybenzenesulfonate?
The InChIKey is VOWSBEMKTCAWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO5S/c1-9-17-12-8-11(4-6-13(12)21-9)22-23(18,19)15-7-10(16)3-5-14(15)20-2/h3-8H,1-2H3.
What are the key properties of (2-methyl-1,3-benzoxazol-5-yl) 5-chloro-2-methoxybenzenesulfonate?
(2-methyl-1,3-benzoxazol-5-yl) 5-chloro-2-methoxybenzenesulfonate has a molecular weight of 353.78 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzoxazol-5-yl) 5-chloro-2-methoxybenzenesulfonate is sourced from PubChem (CID 110504507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).