2,3,3-trimethyl-1,2,6,7-tetrahydroindole-5-sulfonic acid

C11H17NO3S — CID 167238768

IUPAC2,3,3-trimethyl-1,2,6,7-tetrahydroindole-5-sulfonic acid
SMILESCC1NC2=C(C=C(S(=O)(=O)O)CC2)C1(C)C
InChIInChI=1S/C11H17NO3S/c1-7-11(2,3)9-6-8(16(13,14)15)4-5-10(9)12-7/h6-7,12H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyNTBXVSAVKFGJTL-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.82
Rot. Bonds1

About 2,3,3-trimethyl-1,2,6,7-tetrahydroindole-5-sulfonic acid

2,3,3-trimethyl-1,2,6,7-tetrahydroindole-5-sulfonic acid (PubChem CID 167238768) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2,3,3-trimethyl-1,2,6,7-tetrahydroindole-5-sulfonic acid.

Molecular Properties

Compound Name2,3,3-trimethyl-1,2,6,7-tetrahydroindole-5-sulfonic acid
PubChem CID167238768
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name2,3,3-trimethyl-1,2,6,7-tetrahydroindole-5-sulfonic acid
SMILESCC1NC2=C(C=C(S(=O)(=O)O)CC2)C1(C)C
InChIInChI=1S/C11H17NO3S/c1-7-11(2,3)9-6-8(16(13,14)15)4-5-10(9)12-7/h6-7,12H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyNTBXVSAVKFGJTL-UHFFFAOYSA-N
XLogP1.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-1,2,6,7-tetrahydroindole-5-sulfonic acid?
The IUPAC name of 2,3,3-trimethyl-1,2,6,7-tetrahydroindole-5-sulfonic acid (CID 167238768) is 2,3,3-trimethyl-1,2,6,7-tetrahydroindole-5-sulfonic acid.
What is the SMILES notation for 2,3,3-trimethyl-1,2,6,7-tetrahydroindole-5-sulfonic acid?
The canonical SMILES for 2,3,3-trimethyl-1,2,6,7-tetrahydroindole-5-sulfonic acid is CC1NC2=C(C=C(S(=O)(=O)O)CC2)C1(C)C.
What is the InChIKey of 2,3,3-trimethyl-1,2,6,7-tetrahydroindole-5-sulfonic acid?
The InChIKey is NTBXVSAVKFGJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-7-11(2,3)9-6-8(16(13,14)15)4-5-10(9)12-7/h6-7,12H,4-5H2,1-3H3,(H,13,14,15).
What are the key properties of 2,3,3-trimethyl-1,2,6,7-tetrahydroindole-5-sulfonic acid?
2,3,3-trimethyl-1,2,6,7-tetrahydroindole-5-sulfonic acid has a molecular weight of 243.33 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-1,2,6,7-tetrahydroindole-5-sulfonic acid is sourced from PubChem (CID 167238768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).