[4-(1H-inden-2-ylsulfonyl)phenyl] 4-methylbenzenesulfonate

C22H18O5S2 — CID 19759108

IUPAC[4-(1H-inden-2-ylsulfonyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)C3=Cc4ccccc4C3)cc2)cc1
InChIInChI=1S/C22H18O5S2/c1-16-6-10-21(11-7-16)29(25,26)27-19-8-12-20(13-9-19)28(23,24)22-14-17-4-2-3-5-18(17)15-22/h2-14H,15H2,1H3
InChIKeyIFUILYKYOANKQO-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.13
Rot. Bonds5

About [4-(1H-inden-2-ylsulfonyl)phenyl] 4-methylbenzenesulfonate

[4-(1H-inden-2-ylsulfonyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 19759108) has the molecular formula C22H18O5S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is [4-(1H-inden-2-ylsulfonyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(1H-inden-2-ylsulfonyl)phenyl] 4-methylbenzenesulfonate
PubChem CID19759108
Molecular FormulaC22H18O5S2
Molecular Weight426.52 g/mol
Exact Mass426.06
IUPAC Name[4-(1H-inden-2-ylsulfonyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)C3=Cc4ccccc4C3)cc2)cc1
InChIInChI=1S/C22H18O5S2/c1-16-6-10-21(11-7-16)29(25,26)27-19-8-12-20(13-9-19)28(23,24)22-14-17-4-2-3-5-18(17)15-22/h2-14H,15H2,1H3
InChIKeyIFUILYKYOANKQO-UHFFFAOYSA-N
XLogP4.13
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.13
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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Frequently Asked Questions

What is the IUPAC name of [4-(1H-inden-2-ylsulfonyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(1H-inden-2-ylsulfonyl)phenyl] 4-methylbenzenesulfonate (CID 19759108) is [4-(1H-inden-2-ylsulfonyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(1H-inden-2-ylsulfonyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(1H-inden-2-ylsulfonyl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)C3=Cc4ccccc4C3)cc2)cc1.
What is the InChIKey of [4-(1H-inden-2-ylsulfonyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is IFUILYKYOANKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O5S2/c1-16-6-10-21(11-7-16)29(25,26)27-19-8-12-20(13-9-19)28(23,24)22-14-17-4-2-3-5-18(17)15-22/h2-14H,15H2,1H3.
What are the key properties of [4-(1H-inden-2-ylsulfonyl)phenyl] 4-methylbenzenesulfonate?
[4-(1H-inden-2-ylsulfonyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 426.52 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-inden-2-ylsulfonyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 19759108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).