2,3,3-trimethyl-7-sulfinoindole-5-sulfonic acid

C11H13NO5S2 — CID 134350795

IUPAC2,3,3-trimethyl-7-sulfinoindole-5-sulfonic acid
SMILESCC1=Nc2c(S(=O)O)cc(S(=O)(=O)O)cc2C1(C)C
InChIInChI=1S/C11H13NO5S2/c1-6-11(2,3)8-4-7(19(15,16)17)5-9(18(13)14)10(8)12-6/h4-5H,1-3H3,(H,13,14)(H,15,16,17)
InChIKeyDENYCQSQSMKCJQ-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.90
Rot. Bonds2

About 2,3,3-trimethyl-7-sulfinoindole-5-sulfonic acid

2,3,3-trimethyl-7-sulfinoindole-5-sulfonic acid (PubChem CID 134350795) has the molecular formula C11H13NO5S2 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2,3,3-trimethyl-7-sulfinoindole-5-sulfonic acid.

Molecular Properties

Compound Name2,3,3-trimethyl-7-sulfinoindole-5-sulfonic acid
PubChem CID134350795
Molecular FormulaC11H13NO5S2
Molecular Weight303.36 g/mol
Exact Mass303.02
IUPAC Name2,3,3-trimethyl-7-sulfinoindole-5-sulfonic acid
SMILESCC1=Nc2c(S(=O)O)cc(S(=O)(=O)O)cc2C1(C)C
InChIInChI=1S/C11H13NO5S2/c1-6-11(2,3)8-4-7(19(15,16)17)5-9(18(13)14)10(8)12-6/h4-5H,1-3H3,(H,13,14)(H,15,16,17)
InChIKeyDENYCQSQSMKCJQ-UHFFFAOYSA-N
XLogP1.90
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'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-7-sulfinoindole-5-sulfonic acid?
The IUPAC name of 2,3,3-trimethyl-7-sulfinoindole-5-sulfonic acid (CID 134350795) is 2,3,3-trimethyl-7-sulfinoindole-5-sulfonic acid.
What is the SMILES notation for 2,3,3-trimethyl-7-sulfinoindole-5-sulfonic acid?
The canonical SMILES for 2,3,3-trimethyl-7-sulfinoindole-5-sulfonic acid is CC1=Nc2c(S(=O)O)cc(S(=O)(=O)O)cc2C1(C)C.
What is the InChIKey of 2,3,3-trimethyl-7-sulfinoindole-5-sulfonic acid?
The InChIKey is DENYCQSQSMKCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S2/c1-6-11(2,3)8-4-7(19(15,16)17)5-9(18(13)14)10(8)12-6/h4-5H,1-3H3,(H,13,14)(H,15,16,17).
What are the key properties of 2,3,3-trimethyl-7-sulfinoindole-5-sulfonic acid?
2,3,3-trimethyl-7-sulfinoindole-5-sulfonic acid has a molecular weight of 303.36 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-7-sulfinoindole-5-sulfonic acid is sourced from PubChem (CID 134350795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).