phenyl 2-methoxy-5-methylbenzenesulfonate

C14H14O4S — CID 166600539

IUPACphenyl 2-methoxy-5-methylbenzenesulfonate
SMILESCOc1ccc(C)cc1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C14H14O4S/c1-11-8-9-13(17-2)14(10-11)19(15,16)18-12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeyJRJXXNJBWTXZPZ-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.77
Rot. Bonds4

About phenyl 2-methoxy-5-methylbenzenesulfonate

phenyl 2-methoxy-5-methylbenzenesulfonate (PubChem CID 166600539) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is phenyl 2-methoxy-5-methylbenzenesulfonate.

Molecular Properties

Compound Namephenyl 2-methoxy-5-methylbenzenesulfonate
PubChem CID166600539
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Namephenyl 2-methoxy-5-methylbenzenesulfonate
SMILESCOc1ccc(C)cc1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C14H14O4S/c1-11-8-9-13(17-2)14(10-11)19(15,16)18-12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeyJRJXXNJBWTXZPZ-UHFFFAOYSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 2-methoxybenzenesulfonate
CID 47104087
phenyl 2-iodo-4-methylbenzenesulfonate
CID 174840201
(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate
CID 26946866
(2-methyl-1,3-benzoxazol-6-yl) 2-methoxy-5-methylbenzenesulfonate
CID 110504421
(2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate
CID 39617899
(2-methoxy-5-methylphenyl)sulfonylmethanol
CID 117036688
(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 26946259
(3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate
CID 22722473
(4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 2282214
(3-bromophenyl) 2,5-dimethoxybenzenesulfonate
CID 7574279
1-methoxy-4-methyl-2-(4-methylphenyl)sulfonylbenzene
CID 145226676
5-methyl-2-phenoxybenzenesulfonic acid
CID 150904411

Frequently Asked Questions

What is the IUPAC name of phenyl 2-methoxy-5-methylbenzenesulfonate?
The IUPAC name of phenyl 2-methoxy-5-methylbenzenesulfonate (CID 166600539) is phenyl 2-methoxy-5-methylbenzenesulfonate.
What is the SMILES notation for phenyl 2-methoxy-5-methylbenzenesulfonate?
The canonical SMILES for phenyl 2-methoxy-5-methylbenzenesulfonate is COc1ccc(C)cc1S(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-methoxy-5-methylbenzenesulfonate?
The InChIKey is JRJXXNJBWTXZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-11-8-9-13(17-2)14(10-11)19(15,16)18-12-6-4-3-5-7-12/h3-10H,1-2H3.
What are the key properties of phenyl 2-methoxy-5-methylbenzenesulfonate?
phenyl 2-methoxy-5-methylbenzenesulfonate has a molecular weight of 278.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-methoxy-5-methylbenzenesulfonate is sourced from PubChem (CID 166600539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).