(2-methyl-1,3-benzoxazol-6-yl) 4-chlorobenzenesulfonate

C14H10ClNO4S — CID 110504429

IUPAC(2-methyl-1,3-benzoxazol-6-yl) 4-chlorobenzenesulfonate
SMILESCc1nc2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2o1
InChIInChI=1S/C14H10ClNO4S/c1-9-16-13-7-4-11(8-14(13)19-9)20-21(17,18)12-5-2-10(15)3-6-12/h2-8H,1H3
InChIKeyXLNHMJLHNAUGEM-UHFFFAOYSA-N
MW323.76 g/mol
LogP3.56
Rot. Bonds3

About (2-methyl-1,3-benzoxazol-6-yl) 4-chlorobenzenesulfonate

(2-methyl-1,3-benzoxazol-6-yl) 4-chlorobenzenesulfonate (PubChem CID 110504429) has the molecular formula C14H10ClNO4S and a molecular weight of 323.76 g/mol. Its IUPAC name is (2-methyl-1,3-benzoxazol-6-yl) 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name(2-methyl-1,3-benzoxazol-6-yl) 4-chlorobenzenesulfonate
PubChem CID110504429
Molecular FormulaC14H10ClNO4S
Molecular Weight323.76 g/mol
Exact Mass323.00
IUPAC Name(2-methyl-1,3-benzoxazol-6-yl) 4-chlorobenzenesulfonate
SMILESCc1nc2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2o1
InChIInChI=1S/C14H10ClNO4S/c1-9-16-13-7-4-11(8-14(13)19-9)20-21(17,18)12-5-2-10(15)3-6-12/h2-8H,1H3
InChIKeyXLNHMJLHNAUGEM-UHFFFAOYSA-N
XLogP3.56
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-5-yl) 5-chloro-2-methoxybenzenesulfonate
CID 110504507
(2-phenyl-1,3-benzoxazol-6-yl) 3,4-dimethylbenzenesulfonate
CID 110504445
5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate
CID 110504269
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-ethylbenzenesulfonate
CID 110504473
methyl 6-(4-chlorophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate
CID 88845141
N-methyl-3-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]propan-1-amine
CID 116853340
(2-methyl-1,3-benzoxazol-6-yl) 3-methylbut-2-enoate
CID 110494513
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzenesulfonate
CID 110504488
5-chloro-2-methyl-1,3-benzoxazole
CID 29510
3-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]propan-1-ol
CID 116853227
6-(azetidin-3-yloxy)-2-methyl-1,3-benzoxazole
CID 84672190

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzoxazol-6-yl) 4-chlorobenzenesulfonate?
The IUPAC name of (2-methyl-1,3-benzoxazol-6-yl) 4-chlorobenzenesulfonate (CID 110504429) is (2-methyl-1,3-benzoxazol-6-yl) 4-chlorobenzenesulfonate.
What is the SMILES notation for (2-methyl-1,3-benzoxazol-6-yl) 4-chlorobenzenesulfonate?
The canonical SMILES for (2-methyl-1,3-benzoxazol-6-yl) 4-chlorobenzenesulfonate is Cc1nc2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2o1.
What is the InChIKey of (2-methyl-1,3-benzoxazol-6-yl) 4-chlorobenzenesulfonate?
The InChIKey is XLNHMJLHNAUGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4S/c1-9-16-13-7-4-11(8-14(13)19-9)20-21(17,18)12-5-2-10(15)3-6-12/h2-8H,1H3.
What are the key properties of (2-methyl-1,3-benzoxazol-6-yl) 4-chlorobenzenesulfonate?
(2-methyl-1,3-benzoxazol-6-yl) 4-chlorobenzenesulfonate has a molecular weight of 323.76 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzoxazol-6-yl) 4-chlorobenzenesulfonate is sourced from PubChem (CID 110504429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).