(5-hydroxy-2,3-dihydro-1H-inden-2-yl)-imino-propan-2-ylsulfonylazanium

C12H17N2O3S+ — CID 91806702

IUPAC(5-hydroxy-2,3-dihydro-1H-inden-2-yl)-imino-propan-2-ylsulfonylazanium
SMILES[H]/N=[N+](\C1Cc2ccc(O)cc2C1)S(=O)(=O)C(C)C
InChIInChI=1S/C12H16N2O3S/c1-8(2)18(16,17)14(13)11-5-9-3-4-12(15)7-10(9)6-11/h3-4,7-8,11,13H,5-6H2,1-2H3/p+1/b14-13+
InChIKeyABTLYDMEKJYFGU-BUHFOSPRSA-O
MW269.35 g/mol
LogP1.64
Rot. Bonds3

About (5-hydroxy-2,3-dihydro-1H-inden-2-yl)-imino-propan-2-ylsulfonylazanium

(5-hydroxy-2,3-dihydro-1H-inden-2-yl)-imino-propan-2-ylsulfonylazanium (PubChem CID 91806702) has the molecular formula C12H17N2O3S+ and a molecular weight of 269.35 g/mol. Its IUPAC name is (5-hydroxy-2,3-dihydro-1H-inden-2-yl)-imino-propan-2-ylsulfonylazanium.

Molecular Properties

Compound Name(5-hydroxy-2,3-dihydro-1H-inden-2-yl)-imino-propan-2-ylsulfonylazanium
PubChem CID91806702
Molecular FormulaC12H17N2O3S+
Molecular Weight269.35 g/mol
Exact Mass269.10
IUPAC Name(5-hydroxy-2,3-dihydro-1H-inden-2-yl)-imino-propan-2-ylsulfonylazanium
SMILES[H]/N=[N+](\C1Cc2ccc(O)cc2C1)S(=O)(=O)C(C)C
InChIInChI=1S/C12H16N2O3S/c1-8(2)18(16,17)14(13)11-5-9-3-4-12(15)7-10(9)6-11/h3-4,7-8,11,13H,5-6H2,1-2H3/p+1/b14-13+
InChIKeyABTLYDMEKJYFGU-BUHFOSPRSA-O
XLogP1.64
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2,3-dihydro-1H-inden-2-yl)-imino-propan-2-ylsulfonylazanium?
The IUPAC name of (5-hydroxy-2,3-dihydro-1H-inden-2-yl)-imino-propan-2-ylsulfonylazanium (CID 91806702) is (5-hydroxy-2,3-dihydro-1H-inden-2-yl)-imino-propan-2-ylsulfonylazanium.
What is the SMILES notation for (5-hydroxy-2,3-dihydro-1H-inden-2-yl)-imino-propan-2-ylsulfonylazanium?
The canonical SMILES for (5-hydroxy-2,3-dihydro-1H-inden-2-yl)-imino-propan-2-ylsulfonylazanium is [H]/N=[N+](\C1Cc2ccc(O)cc2C1)S(=O)(=O)C(C)C.
What is the InChIKey of (5-hydroxy-2,3-dihydro-1H-inden-2-yl)-imino-propan-2-ylsulfonylazanium?
The InChIKey is ABTLYDMEKJYFGU-BUHFOSPRSA-O. The full InChI is InChI=1S/C12H16N2O3S/c1-8(2)18(16,17)14(13)11-5-9-3-4-12(15)7-10(9)6-11/h3-4,7-8,11,13H,5-6H2,1-2H3/p+1/b14-13+.
What are the key properties of (5-hydroxy-2,3-dihydro-1H-inden-2-yl)-imino-propan-2-ylsulfonylazanium?
(5-hydroxy-2,3-dihydro-1H-inden-2-yl)-imino-propan-2-ylsulfonylazanium has a molecular weight of 269.35 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2,3-dihydro-1H-inden-2-yl)-imino-propan-2-ylsulfonylazanium is sourced from PubChem (CID 91806702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).