(2-tert-butyl-1H-indol-3-yl) methanesulfonate

C13H17NO3S — CID 177458922

IUPAC(2-tert-butyl-1H-indol-3-yl) methanesulfonate
SMILESCC(C)(C)c1[nH]c2ccccc2c1OS(C)(=O)=O
InChIInChI=1S/C13H17NO3S/c1-13(2,3)12-11(17-18(4,15)16)9-7-5-6-8-10(9)14-12/h5-8,14H,1-4H3
InChIKeyIEAUNSIZIPNWTD-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.80
Rot. Bonds2

About (2-tert-butyl-1H-indol-3-yl) methanesulfonate

(2-tert-butyl-1H-indol-3-yl) methanesulfonate (PubChem CID 177458922) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (2-tert-butyl-1H-indol-3-yl) methanesulfonate.

Molecular Properties

Compound Name(2-tert-butyl-1H-indol-3-yl) methanesulfonate
PubChem CID177458922
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(2-tert-butyl-1H-indol-3-yl) methanesulfonate
SMILESCC(C)(C)c1[nH]c2ccccc2c1OS(C)(=O)=O
InChIInChI=1S/C13H17NO3S/c1-13(2,3)12-11(17-18(4,15)16)9-7-5-6-8-10(9)14-12/h5-8,14H,1-4H3
InChIKeyIEAUNSIZIPNWTD-UHFFFAOYSA-N
XLogP2.80
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.80
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 (2-tert-butyl-1H-indol-3-yl) methanesulfonate?
The IUPAC name of (2-tert-butyl-1H-indol-3-yl) methanesulfonate (CID 177458922) is (2-tert-butyl-1H-indol-3-yl) methanesulfonate.
What is the SMILES notation for (2-tert-butyl-1H-indol-3-yl) methanesulfonate?
The canonical SMILES for (2-tert-butyl-1H-indol-3-yl) methanesulfonate is CC(C)(C)c1[nH]c2ccccc2c1OS(C)(=O)=O.
What is the InChIKey of (2-tert-butyl-1H-indol-3-yl) methanesulfonate?
The InChIKey is IEAUNSIZIPNWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-13(2,3)12-11(17-18(4,15)16)9-7-5-6-8-10(9)14-12/h5-8,14H,1-4H3.
What are the key properties of (2-tert-butyl-1H-indol-3-yl) methanesulfonate?
(2-tert-butyl-1H-indol-3-yl) methanesulfonate has a molecular weight of 267.35 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-1H-indol-3-yl) methanesulfonate is sourced from PubChem (CID 177458922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).