(4-methylphenyl) 2-methoxybenzenesulfonate

C14H14O4S — CID 47104087

IUPAC(4-methylphenyl) 2-methoxybenzenesulfonate
SMILESCOc1ccccc1S(=O)(=O)Oc1ccc(C)cc1
InChIInChI=1S/C14H14O4S/c1-11-7-9-12(10-8-11)18-19(15,16)14-6-4-3-5-13(14)17-2/h3-10H,1-2H3
InChIKeyBNIZGXVTRLQDBI-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.77
Rot. Bonds4

About (4-methylphenyl) 2-methoxybenzenesulfonate

(4-methylphenyl) 2-methoxybenzenesulfonate (PubChem CID 47104087) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is (4-methylphenyl) 2-methoxybenzenesulfonate.

Molecular Properties

Compound Name(4-methylphenyl) 2-methoxybenzenesulfonate
PubChem CID47104087
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name(4-methylphenyl) 2-methoxybenzenesulfonate
SMILESCOc1ccccc1S(=O)(=O)Oc1ccc(C)cc1
InChIInChI=1S/C14H14O4S/c1-11-7-9-12(10-8-11)18-19(15,16)14-6-4-3-5-13(14)17-2/h3-10H,1-2H3
InChIKeyBNIZGXVTRLQDBI-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

phenyl 2-methoxy-5-methylbenzenesulfonate
CID 166600539
(3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate
CID 22722473
[3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate
CID 22722465
1-ethylsulfonyl-2-methoxybenzene
CID 12920561
(2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate
CID 39617899
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
2-(2-methoxyphenyl)sulfonyl-1-(4-methylphenyl)ethanone
CID 64637156
(2-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 172894052
N,N'-bis[(2-methoxyphenyl)-(4-methylphenyl)-oxo-λ6-sulfanylidene]oxamide
CID 11365205
(2-methoxyphenyl) 2-chlorobenzenesulfonate
CID 26946769
(2-methoxyphenyl) 2-bromobenzenesulfonate
CID 26946778
(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 26946259

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-methoxybenzenesulfonate?
The IUPAC name of (4-methylphenyl) 2-methoxybenzenesulfonate (CID 47104087) is (4-methylphenyl) 2-methoxybenzenesulfonate.
What is the SMILES notation for (4-methylphenyl) 2-methoxybenzenesulfonate?
The canonical SMILES for (4-methylphenyl) 2-methoxybenzenesulfonate is COc1ccccc1S(=O)(=O)Oc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl) 2-methoxybenzenesulfonate?
The InChIKey is BNIZGXVTRLQDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-11-7-9-12(10-8-11)18-19(15,16)14-6-4-3-5-13(14)17-2/h3-10H,1-2H3.
What are the key properties of (4-methylphenyl) 2-methoxybenzenesulfonate?
(4-methylphenyl) 2-methoxybenzenesulfonate 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 (4-methylphenyl) 2-methoxybenzenesulfonate is sourced from PubChem (CID 47104087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).