phenyl 4-ethoxycarbonyloxybenzenesulfonate

C15H14O6S — CID 12884268

IUPACphenyl 4-ethoxycarbonyloxybenzenesulfonate
SMILESCCOC(=O)Oc1ccc(S(=O)(=O)Oc2ccccc2)cc1
InChIInChI=1S/C15H14O6S/c1-2-19-15(16)20-12-8-10-14(11-9-12)22(17,18)21-13-6-4-3-5-7-13/h3-11H,2H2,1H3
InChIKeyMPYXERKNQGOYRH-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.99
Rot. Bonds5

About phenyl 4-ethoxycarbonyloxybenzenesulfonate

phenyl 4-ethoxycarbonyloxybenzenesulfonate (PubChem CID 12884268) has the molecular formula C15H14O6S and a molecular weight of 322.34 g/mol. Its IUPAC name is phenyl 4-ethoxycarbonyloxybenzenesulfonate.

Molecular Properties

Compound Namephenyl 4-ethoxycarbonyloxybenzenesulfonate
PubChem CID12884268
Molecular FormulaC15H14O6S
Molecular Weight322.34 g/mol
Exact Mass322.05
IUPAC Namephenyl 4-ethoxycarbonyloxybenzenesulfonate
SMILESCCOC(=O)Oc1ccc(S(=O)(=O)Oc2ccccc2)cc1
InChIInChI=1S/C15H14O6S/c1-2-19-15(16)20-12-8-10-14(11-9-12)22(17,18)21-13-6-4-3-5-7-13/h3-11H,2H2,1H3
InChIKeyMPYXERKNQGOYRH-UHFFFAOYSA-N
XLogP2.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropyl ethyl carbonate;2,2-dimethylpropyl phenyl carbonate
CID 159920940
ethyl [4-[(4-phenoxyphenyl)carbamoylamino]phenyl] carbonate
CID 108865510
ethyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 40554211
diphenyl carbonate;ethoxyethane
CID 67230205
2-(2-ethoxyethoxy)ethyl phenyl carbonate
CID 118088520
ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate
CID 7219295
2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid
CID 139738775
[4-(2-oxo-3-phenylpropanehydrazonoyl)phenyl] 4-methylbenzenesulfonate
CID 20845226
sodium;4-(benzenesulfonyloxy)benzoic acid;hydride
CID 174651496
[4-(4-chlorophenoxy)phenyl] ethyl carbonate
CID 146594129
ethyl [4-(2-hydroxyethyl)phenyl] carbonate
CID 121224839
benzene;1-(4-ethoxyphenyl)sulfonyl-4-methylbenzene;[4-(4-ethoxyphenyl)sulfonylphenyl] methyl carbonate
CID 159893147

Frequently Asked Questions

What is the IUPAC name of phenyl 4-ethoxycarbonyloxybenzenesulfonate?
The IUPAC name of phenyl 4-ethoxycarbonyloxybenzenesulfonate (CID 12884268) is phenyl 4-ethoxycarbonyloxybenzenesulfonate.
What is the SMILES notation for phenyl 4-ethoxycarbonyloxybenzenesulfonate?
The canonical SMILES for phenyl 4-ethoxycarbonyloxybenzenesulfonate is CCOC(=O)Oc1ccc(S(=O)(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl 4-ethoxycarbonyloxybenzenesulfonate?
The InChIKey is MPYXERKNQGOYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6S/c1-2-19-15(16)20-12-8-10-14(11-9-12)22(17,18)21-13-6-4-3-5-7-13/h3-11H,2H2,1H3.
What are the key properties of phenyl 4-ethoxycarbonyloxybenzenesulfonate?
phenyl 4-ethoxycarbonyloxybenzenesulfonate has a molecular weight of 322.34 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-ethoxycarbonyloxybenzenesulfonate is sourced from PubChem (CID 12884268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).