(2-methyl-1,3-benzoxazol-6-yl) 2-methoxy-5-methylbenzenesulfonate

C16H15NO5S — CID 110504421

IUPAC(2-methyl-1,3-benzoxazol-6-yl) 2-methoxy-5-methylbenzenesulfonate
SMILESCOc1ccc(C)cc1S(=O)(=O)Oc1ccc2nc(C)oc2c1
InChIInChI=1S/C16H15NO5S/c1-10-4-7-14(20-3)16(8-10)23(18,19)22-12-5-6-13-15(9-12)21-11(2)17-13/h4-9H,1-3H3
InChIKeyLXNJFMCZAJKUKC-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.22
Rot. Bonds4

About (2-methyl-1,3-benzoxazol-6-yl) 2-methoxy-5-methylbenzenesulfonate

(2-methyl-1,3-benzoxazol-6-yl) 2-methoxy-5-methylbenzenesulfonate (PubChem CID 110504421) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is (2-methyl-1,3-benzoxazol-6-yl) 2-methoxy-5-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-methyl-1,3-benzoxazol-6-yl) 2-methoxy-5-methylbenzenesulfonate
PubChem CID110504421
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name(2-methyl-1,3-benzoxazol-6-yl) 2-methoxy-5-methylbenzenesulfonate
SMILESCOc1ccc(C)cc1S(=O)(=O)Oc1ccc2nc(C)oc2c1
InChIInChI=1S/C16H15NO5S/c1-10-4-7-14(20-3)16(8-10)23(18,19)22-12-5-6-13-15(9-12)21-11(2)17-13/h4-9H,1-3H3
InChIKeyLXNJFMCZAJKUKC-UHFFFAOYSA-N
XLogP3.22
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.22
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-5-yl) 5-chloro-2-methoxybenzenesulfonate
CID 110504507
(2-methyl-1,3-benzoxazol-6-yl) 4-chlorobenzenesulfonate
CID 110504429
phenyl 2-methoxy-5-methylbenzenesulfonate
CID 166600539
(2-methyl-1,3-benzoxazol-6-yl) 2-methoxybenzoate
CID 110494411
(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate
CID 26946866
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzenesulfonate
CID 110504488
(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 110494476
2,5-dimethyl-N-(2-methyl-1,3-benzoxazol-6-yl)benzenesulfonamide
CID 110729056
(2-methyl-1,3-benzoxazol-6-yl) 3,5-dimethoxybenzoate
CID 110494414
dibenzofuran-2-yl 2,5-dimethoxybenzenesulfonate
CID 2133595
(4-methylphenyl) 2-methoxybenzenesulfonate
CID 47104087
2,4-dimethyl-N-(2-methyl-1,3-benzoxazol-6-yl)benzenesulfonamide
CID 110729055

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzoxazol-6-yl) 2-methoxy-5-methylbenzenesulfonate?
The IUPAC name of (2-methyl-1,3-benzoxazol-6-yl) 2-methoxy-5-methylbenzenesulfonate (CID 110504421) is (2-methyl-1,3-benzoxazol-6-yl) 2-methoxy-5-methylbenzenesulfonate.
What is the SMILES notation for (2-methyl-1,3-benzoxazol-6-yl) 2-methoxy-5-methylbenzenesulfonate?
The canonical SMILES for (2-methyl-1,3-benzoxazol-6-yl) 2-methoxy-5-methylbenzenesulfonate is COc1ccc(C)cc1S(=O)(=O)Oc1ccc2nc(C)oc2c1.
What is the InChIKey of (2-methyl-1,3-benzoxazol-6-yl) 2-methoxy-5-methylbenzenesulfonate?
The InChIKey is LXNJFMCZAJKUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-10-4-7-14(20-3)16(8-10)23(18,19)22-12-5-6-13-15(9-12)21-11(2)17-13/h4-9H,1-3H3.
What are the key properties of (2-methyl-1,3-benzoxazol-6-yl) 2-methoxy-5-methylbenzenesulfonate?
(2-methyl-1,3-benzoxazol-6-yl) 2-methoxy-5-methylbenzenesulfonate has a molecular weight of 333.37 g/mol, XLogP of 3.22, 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-6-yl) 2-methoxy-5-methylbenzenesulfonate is sourced from PubChem (CID 110504421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).