ethyl 2,5-dimethoxybenzenesulfonate

C10H14O5S — CID 164678093

IUPACethyl 2,5-dimethoxybenzenesulfonate
SMILESCCOS(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C10H14O5S/c1-4-15-16(11,12)10-7-8(13-2)5-6-9(10)14-3/h5-7H,4H2,1-3H3
InChIKeyNKQPNLPFNOMAFF-UHFFFAOYSA-N
MW246.28 g/mol
LogP1.43
Rot. Bonds5

About ethyl 2,5-dimethoxybenzenesulfonate

ethyl 2,5-dimethoxybenzenesulfonate (PubChem CID 164678093) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is ethyl 2,5-dimethoxybenzenesulfonate.

Molecular Properties

Compound Nameethyl 2,5-dimethoxybenzenesulfonate
PubChem CID164678093
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Nameethyl 2,5-dimethoxybenzenesulfonate
SMILESCCOS(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C10H14O5S/c1-4-15-16(11,12)10-7-8(13-2)5-6-9(10)14-3/h5-7H,4H2,1-3H3
InChIKeyNKQPNLPFNOMAFF-UHFFFAOYSA-N
XLogP1.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 51.43
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

N-ethoxy-2,5-dimethoxybenzenesulfonamide
CID 60700414
(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 26946259
1,4-dimethoxy-2-(4-methoxyphenyl)sulfonylbenzene
CID 132609518
(4-methoxyphenyl) 2,5-diethoxybenzenesulfonate
CID 2282376
(2-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 172894052
(4-cyanophenyl) 2,5-dimethoxybenzenesulfonate
CID 2804187
(2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate
CID 138994822
(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate
CID 26946866
(3-bromophenyl) 2,5-dimethoxybenzenesulfonate
CID 7574279
ethyl 2-(2,2-dimethylpentanoylamino)-5-methoxybenzenesulfonate
CID 89322073
ethyl 2-[(4-methoxyphenyl)methoxy]-4-methylbenzenesulfonate
CID 175605329
N-(azetidin-3-yl)-N-ethyl-2,5-dimethoxybenzenesulfonamide
CID 66181481

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethoxybenzenesulfonate?
The IUPAC name of ethyl 2,5-dimethoxybenzenesulfonate (CID 164678093) is ethyl 2,5-dimethoxybenzenesulfonate.
What is the SMILES notation for ethyl 2,5-dimethoxybenzenesulfonate?
The canonical SMILES for ethyl 2,5-dimethoxybenzenesulfonate is CCOS(=O)(=O)c1cc(OC)ccc1OC.
What is the InChIKey of ethyl 2,5-dimethoxybenzenesulfonate?
The InChIKey is NKQPNLPFNOMAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S/c1-4-15-16(11,12)10-7-8(13-2)5-6-9(10)14-3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2,5-dimethoxybenzenesulfonate?
ethyl 2,5-dimethoxybenzenesulfonate has a molecular weight of 246.28 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethoxybenzenesulfonate is sourced from PubChem (CID 164678093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).