(3,5-dimethylphenyl) 2,5-dimethoxy-4-methylbenzenesulfonate

C17H20O5S — CID 39845718

IUPAC(3,5-dimethylphenyl) 2,5-dimethoxy-4-methylbenzenesulfonate
SMILESCOc1cc(S(=O)(=O)Oc2cc(C)cc(C)c2)c(OC)cc1C
InChIInChI=1S/C17H20O5S/c1-11-6-12(2)8-14(7-11)22-23(18,19)17-10-15(20-4)13(3)9-16(17)21-5/h6-10H,1-5H3
InChIKeyRPOUHLCLLZHOPB-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.40
Rot. Bonds5

About (3,5-dimethylphenyl) 2,5-dimethoxy-4-methylbenzenesulfonate

(3,5-dimethylphenyl) 2,5-dimethoxy-4-methylbenzenesulfonate (PubChem CID 39845718) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 2,5-dimethoxy-4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 2,5-dimethoxy-4-methylbenzenesulfonate
PubChem CID39845718
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name(3,5-dimethylphenyl) 2,5-dimethoxy-4-methylbenzenesulfonate
SMILESCOc1cc(S(=O)(=O)Oc2cc(C)cc(C)c2)c(OC)cc1C
InChIInChI=1S/C17H20O5S/c1-11-6-12(2)8-14(7-11)22-23(18,19)17-10-15(20-4)13(3)9-16(17)21-5/h6-10H,1-5H3
InChIKeyRPOUHLCLLZHOPB-UHFFFAOYSA-N
XLogP3.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.40
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

2,5-dimethoxy-N,4-dimethylbenzenesulfonamide
CID 50876508
(3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate
CID 22722473
N-cyclohexyl-2,5-dimethoxy-4-methylbenzenesulfonamide
CID 6464098
phenyl 2-methoxy-5-methylbenzenesulfonate
CID 166600539
(4-tert-butylphenyl) 2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonate
CID 146147452
N-[2-(3,5-dimethylphenoxy)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 30365956
(2-bromophenyl) 2-methoxy-4,5-dimethylbenzenesulfonate
CID 7574263
(3,5-dimethylphenyl) 2-bromo-4-methylbenzenesulfonate
CID 52567574
2,3-dihydro-1H-inden-5-yl 4,5-dimethoxy-2-methylbenzenesulfonate
CID 46595798
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
2-methoxy-N,4,5-trimethylbenzenesulfonamide
CID 27243257
N-[(2R)-2-hydroxypropyl]-2,5-dimethoxy-4-methylbenzenesulfonamide
CID 51860924

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 2,5-dimethoxy-4-methylbenzenesulfonate?
The IUPAC name of (3,5-dimethylphenyl) 2,5-dimethoxy-4-methylbenzenesulfonate (CID 39845718) is (3,5-dimethylphenyl) 2,5-dimethoxy-4-methylbenzenesulfonate.
What is the SMILES notation for (3,5-dimethylphenyl) 2,5-dimethoxy-4-methylbenzenesulfonate?
The canonical SMILES for (3,5-dimethylphenyl) 2,5-dimethoxy-4-methylbenzenesulfonate is COc1cc(S(=O)(=O)Oc2cc(C)cc(C)c2)c(OC)cc1C.
What is the InChIKey of (3,5-dimethylphenyl) 2,5-dimethoxy-4-methylbenzenesulfonate?
The InChIKey is RPOUHLCLLZHOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5S/c1-11-6-12(2)8-14(7-11)22-23(18,19)17-10-15(20-4)13(3)9-16(17)21-5/h6-10H,1-5H3.
What are the key properties of (3,5-dimethylphenyl) 2,5-dimethoxy-4-methylbenzenesulfonate?
(3,5-dimethylphenyl) 2,5-dimethoxy-4-methylbenzenesulfonate has a molecular weight of 336.41 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 2,5-dimethoxy-4-methylbenzenesulfonate is sourced from PubChem (CID 39845718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).