[4-(3-oxopropoxy)phenyl] 2-methylsulfonylbenzenesulfonate

C16H16O7S2 — CID 57274036

IUPAC[4-(3-oxopropoxy)phenyl] 2-methylsulfonylbenzenesulfonate
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)Oc1ccc(OCCC=O)cc1
InChIInChI=1S/C16H16O7S2/c1-24(18,19)15-5-2-3-6-16(15)25(20,21)23-14-9-7-13(8-10-14)22-12-4-11-17/h2-3,5-11H,4,12H2,1H3
InChIKeyKSZBMWSXPVHOAY-UHFFFAOYSA-N
MW384.43 g/mol
LogP1.83
Rot. Bonds8

About [4-(3-oxopropoxy)phenyl] 2-methylsulfonylbenzenesulfonate

[4-(3-oxopropoxy)phenyl] 2-methylsulfonylbenzenesulfonate (PubChem CID 57274036) has the molecular formula C16H16O7S2 and a molecular weight of 384.43 g/mol. Its IUPAC name is [4-(3-oxopropoxy)phenyl] 2-methylsulfonylbenzenesulfonate.

Molecular Properties

Compound Name[4-(3-oxopropoxy)phenyl] 2-methylsulfonylbenzenesulfonate
PubChem CID57274036
Molecular FormulaC16H16O7S2
Molecular Weight384.43 g/mol
Exact Mass384.03
IUPAC Name[4-(3-oxopropoxy)phenyl] 2-methylsulfonylbenzenesulfonate
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)Oc1ccc(OCCC=O)cc1
InChIInChI=1S/C16H16O7S2/c1-24(18,19)15-5-2-3-6-16(15)25(20,21)23-14-9-7-13(8-10-14)22-12-4-11-17/h2-3,5-11H,4,12H2,1H3
InChIKeyKSZBMWSXPVHOAY-UHFFFAOYSA-N
XLogP1.83
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-oxopropoxy)phenyl] 2-methylsulfonylbenzenesulfonate?
The IUPAC name of [4-(3-oxopropoxy)phenyl] 2-methylsulfonylbenzenesulfonate (CID 57274036) is [4-(3-oxopropoxy)phenyl] 2-methylsulfonylbenzenesulfonate.
What is the SMILES notation for [4-(3-oxopropoxy)phenyl] 2-methylsulfonylbenzenesulfonate?
The canonical SMILES for [4-(3-oxopropoxy)phenyl] 2-methylsulfonylbenzenesulfonate is CS(=O)(=O)c1ccccc1S(=O)(=O)Oc1ccc(OCCC=O)cc1.
What is the InChIKey of [4-(3-oxopropoxy)phenyl] 2-methylsulfonylbenzenesulfonate?
The InChIKey is KSZBMWSXPVHOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O7S2/c1-24(18,19)15-5-2-3-6-16(15)25(20,21)23-14-9-7-13(8-10-14)22-12-4-11-17/h2-3,5-11H,4,12H2,1H3.
What are the key properties of [4-(3-oxopropoxy)phenyl] 2-methylsulfonylbenzenesulfonate?
[4-(3-oxopropoxy)phenyl] 2-methylsulfonylbenzenesulfonate has a molecular weight of 384.43 g/mol, XLogP of 1.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-oxopropoxy)phenyl] 2-methylsulfonylbenzenesulfonate is sourced from PubChem (CID 57274036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).