[3,4-bis(propylsulfonyloxy)phenyl] propane-1-sulfonate

C15H24O9S3 — CID 21102713

IUPAC[3,4-bis(propylsulfonyloxy)phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(OS(=O)(=O)CCC)c(OS(=O)(=O)CCC)c1
InChIInChI=1S/C15H24O9S3/c1-4-9-25(16,17)22-13-7-8-14(23-26(18,19)10-5-2)15(12-13)24-27(20,21)11-6-3/h7-8,12H,4-6,9-11H2,1-3H3
InChIKeyMNERZNMGDIDDSE-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.04
Rot. Bonds12

About [3,4-bis(propylsulfonyloxy)phenyl] propane-1-sulfonate

[3,4-bis(propylsulfonyloxy)phenyl] propane-1-sulfonate (PubChem CID 21102713) has the molecular formula C15H24O9S3 and a molecular weight of 444.55 g/mol. Its IUPAC name is [3,4-bis(propylsulfonyloxy)phenyl] propane-1-sulfonate.

Molecular Properties

Compound Name[3,4-bis(propylsulfonyloxy)phenyl] propane-1-sulfonate
PubChem CID21102713
Molecular FormulaC15H24O9S3
Molecular Weight444.55 g/mol
Exact Mass444.06
IUPAC Name[3,4-bis(propylsulfonyloxy)phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(OS(=O)(=O)CCC)c(OS(=O)(=O)CCC)c1
InChIInChI=1S/C15H24O9S3/c1-4-9-25(16,17)22-13-7-8-14(23-26(18,19)10-5-2)15(12-13)24-27(20,21)11-6-3/h7-8,12H,4-6,9-11H2,1-3H3
InChIKeyMNERZNMGDIDDSE-UHFFFAOYSA-N
XLogP2.04
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
(3-cyanophenyl) propane-1-sulfonate
CID 174308289
[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536612
(2,4-difluoro-3-formylphenyl) propane-1-sulfonate
CID 90735941
sodium;hydride;(4-nonylphenyl) propane-1-sulfonate
CID 175247982
sodium;(2-chlorophenyl) propane-1-sulfonate;hydride
CID 175539061
(9-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),3,5-tetraen-5-yl) propane-1-sulfonate
CID 73213114
(4-methylphenyl) decane-1-sulfonate
CID 87380183
(4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate
CID 166272015
[4-(6-phenylhexoxy)phenyl] propane-1-sulfonate
CID 22073315
(3-methyl-2-nitrophenyl) propane-1-sulfonate
CID 117063881
[(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] propane-1-sulfonate
CID 139975020

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(propylsulfonyloxy)phenyl] propane-1-sulfonate?
The IUPAC name of [3,4-bis(propylsulfonyloxy)phenyl] propane-1-sulfonate (CID 21102713) is [3,4-bis(propylsulfonyloxy)phenyl] propane-1-sulfonate.
What is the SMILES notation for [3,4-bis(propylsulfonyloxy)phenyl] propane-1-sulfonate?
The canonical SMILES for [3,4-bis(propylsulfonyloxy)phenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(OS(=O)(=O)CCC)c(OS(=O)(=O)CCC)c1.
What is the InChIKey of [3,4-bis(propylsulfonyloxy)phenyl] propane-1-sulfonate?
The InChIKey is MNERZNMGDIDDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O9S3/c1-4-9-25(16,17)22-13-7-8-14(23-26(18,19)10-5-2)15(12-13)24-27(20,21)11-6-3/h7-8,12H,4-6,9-11H2,1-3H3.
What are the key properties of [3,4-bis(propylsulfonyloxy)phenyl] propane-1-sulfonate?
[3,4-bis(propylsulfonyloxy)phenyl] propane-1-sulfonate has a molecular weight of 444.55 g/mol, XLogP of 2.04, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(propylsulfonyloxy)phenyl] propane-1-sulfonate is sourced from PubChem (CID 21102713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).