1H-indol-3-yl 4-methylbenzenesulfonate

C15H13NO3S — CID 15090504

IUPAC1H-indol-3-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C15H13NO3S/c1-11-6-8-12(9-7-11)20(17,18)19-15-10-16-14-5-3-2-4-13(14)15/h2-10,16H,1H3
InChIKeyCQJNMLGYEPJCQU-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.24
Rot. Bonds3

About 1H-indol-3-yl 4-methylbenzenesulfonate

1H-indol-3-yl 4-methylbenzenesulfonate (PubChem CID 15090504) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1H-indol-3-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1H-indol-3-yl 4-methylbenzenesulfonate
PubChem CID15090504
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name1H-indol-3-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C15H13NO3S/c1-11-6-8-12(9-7-11)20(17,18)19-15-10-16-14-5-3-2-4-13(14)15/h2-10,16H,1H3
InChIKeyCQJNMLGYEPJCQU-UHFFFAOYSA-N
XLogP3.24
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1H-indol-3-yl 4-methylbenzenesulfonate?
The IUPAC name of 1H-indol-3-yl 4-methylbenzenesulfonate (CID 15090504) is 1H-indol-3-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 1H-indol-3-yl 4-methylbenzenesulfonate?
The canonical SMILES for 1H-indol-3-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 1H-indol-3-yl 4-methylbenzenesulfonate?
The InChIKey is CQJNMLGYEPJCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-11-6-8-12(9-7-11)20(17,18)19-15-10-16-14-5-3-2-4-13(14)15/h2-10,16H,1H3.
What are the key properties of 1H-indol-3-yl 4-methylbenzenesulfonate?
1H-indol-3-yl 4-methylbenzenesulfonate has a molecular weight of 287.34 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-3-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 15090504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).