2-amino-6-chloro-2,3-dihydro-1H-indene-5-sulfonic acid

C9H10ClNO3S — CID 87318236

IUPAC2-amino-6-chloro-2,3-dihydro-1H-indene-5-sulfonic acid
SMILESNC1Cc2cc(Cl)c(S(=O)(=O)O)cc2C1
InChIInChI=1S/C9H10ClNO3S/c10-8-3-5-1-7(11)2-6(5)4-9(8)15(12,13)14/h3-4,7H,1-2,11H2,(H,12,13,14)
InChIKeySMHQOBNJCLZJGC-UHFFFAOYSA-N
MW247.70 g/mol
LogP1.01
Rot. Bonds1

About 2-amino-6-chloro-2,3-dihydro-1H-indene-5-sulfonic acid

2-amino-6-chloro-2,3-dihydro-1H-indene-5-sulfonic acid (PubChem CID 87318236) has the molecular formula C9H10ClNO3S and a molecular weight of 247.70 g/mol. Its IUPAC name is 2-amino-6-chloro-2,3-dihydro-1H-indene-5-sulfonic acid.

Molecular Properties

Compound Name2-amino-6-chloro-2,3-dihydro-1H-indene-5-sulfonic acid
PubChem CID87318236
Molecular FormulaC9H10ClNO3S
Molecular Weight247.70 g/mol
Exact Mass247.01
IUPAC Name2-amino-6-chloro-2,3-dihydro-1H-indene-5-sulfonic acid
SMILESNC1Cc2cc(Cl)c(S(=O)(=O)O)cc2C1
InChIInChI=1S/C9H10ClNO3S/c10-8-3-5-1-7(11)2-6(5)4-9(8)15(12,13)14/h3-4,7H,1-2,11H2,(H,12,13,14)
InChIKeySMHQOBNJCLZJGC-UHFFFAOYSA-N
XLogP1.01
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 51.01
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-amino-6-chloro-2,3-dihydro-1H-indene-5-sulfonic acid?
The IUPAC name of 2-amino-6-chloro-2,3-dihydro-1H-indene-5-sulfonic acid (CID 87318236) is 2-amino-6-chloro-2,3-dihydro-1H-indene-5-sulfonic acid.
What is the SMILES notation for 2-amino-6-chloro-2,3-dihydro-1H-indene-5-sulfonic acid?
The canonical SMILES for 2-amino-6-chloro-2,3-dihydro-1H-indene-5-sulfonic acid is NC1Cc2cc(Cl)c(S(=O)(=O)O)cc2C1.
What is the InChIKey of 2-amino-6-chloro-2,3-dihydro-1H-indene-5-sulfonic acid?
The InChIKey is SMHQOBNJCLZJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3S/c10-8-3-5-1-7(11)2-6(5)4-9(8)15(12,13)14/h3-4,7H,1-2,11H2,(H,12,13,14).
What are the key properties of 2-amino-6-chloro-2,3-dihydro-1H-indene-5-sulfonic acid?
2-amino-6-chloro-2,3-dihydro-1H-indene-5-sulfonic acid has a molecular weight of 247.70 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-2,3-dihydro-1H-indene-5-sulfonic acid is sourced from PubChem (CID 87318236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).