[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylsulfamic acid

C12H13NO3S — CID 125404549

IUPAC[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylsulfamic acid
SMILESC#CCN([C@@H]1CCc2ccccc21)S(=O)(=O)O
InChIInChI=1S/C12H13NO3S/c1-2-9-13(17(14,15)16)12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12H,7-9H2,(H,14,15,16)/t12-/m1/s1
InChIKeyBCYJFVFKTDBUOD-GFCCVEGCSA-N
MW251.31 g/mol
LogP1.41
Rot. Bonds3

About [(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylsulfamic acid

[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylsulfamic acid (PubChem CID 125404549) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is [(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylsulfamic acid.

Molecular Properties

Compound Name[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylsulfamic acid
PubChem CID125404549
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylsulfamic acid
SMILESC#CCN([C@@H]1CCc2ccccc21)S(=O)(=O)O
InChIInChI=1S/C12H13NO3S/c1-2-9-13(17(14,15)16)12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12H,7-9H2,(H,14,15,16)/t12-/m1/s1
InChIKeyBCYJFVFKTDBUOD-GFCCVEGCSA-N
XLogP1.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)sulfamic acid
CID 170458147
N-(2,3-dihydro-1H-inden-1-yl)-N-prop-2-ynylmethanesulfonamide
CID 156963728
N-(2,3-dihydro-1H-inden-1-yl)-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide
CID 155124468
N,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate
CID 175678918
propan-2-yl N-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-prop-2-ynylcarbamate
CID 46189995
(1S)-N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 95899787
[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)carbamoyl]oxymethyl pentanoate
CID 154975284
methanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate
CID 140668931
N-(cyclohexylmethyl)-2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]acetamide
CID 55841446
N-(2-(18F)fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 53472295
N-(2-fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 53472248
N-(1,3-benzoxazol-2-ylmethyl)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 55735190

Frequently Asked Questions

What is the IUPAC name of [(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylsulfamic acid?
The IUPAC name of [(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylsulfamic acid (CID 125404549) is [(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylsulfamic acid.
What is the SMILES notation for [(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylsulfamic acid?
The canonical SMILES for [(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylsulfamic acid is C#CCN([C@@H]1CCc2ccccc21)S(=O)(=O)O.
What is the InChIKey of [(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylsulfamic acid?
The InChIKey is BCYJFVFKTDBUOD-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-2-9-13(17(14,15)16)12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12H,7-9H2,(H,14,15,16)/t12-/m1/s1.
What are the key properties of [(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylsulfamic acid?
[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylsulfamic acid has a molecular weight of 251.31 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylsulfamic acid is sourced from PubChem (CID 125404549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).