5-(cyclopropylmethylsulfonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid

C13H15NO4S — CID 129205153

IUPAC5-(cyclopropylmethylsulfonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid
SMILESO=C(O)C1NCc2cc(S(=O)(=O)CC3CC3)ccc21
InChIInChI=1S/C13H15NO4S/c15-13(16)12-11-4-3-10(5-9(11)6-14-12)19(17,18)7-8-1-2-8/h3-5,8,12,14H,1-2,6-7H2,(H,15,16)
InChIKeyHGQLGGYLUHJPNO-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.10
Rot. Bonds4

About 5-(cyclopropylmethylsulfonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid

5-(cyclopropylmethylsulfonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid (PubChem CID 129205153) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 5-(cyclopropylmethylsulfonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name5-(cyclopropylmethylsulfonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid
PubChem CID129205153
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name5-(cyclopropylmethylsulfonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid
SMILESO=C(O)C1NCc2cc(S(=O)(=O)CC3CC3)ccc21
InChIInChI=1S/C13H15NO4S/c15-13(16)12-11-4-3-10(5-9(11)6-14-12)19(17,18)7-8-1-2-8/h3-5,8,12,14H,1-2,6-7H2,(H,15,16)
InChIKeyHGQLGGYLUHJPNO-UHFFFAOYSA-N
XLogP1.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethylsulfonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The IUPAC name of 5-(cyclopropylmethylsulfonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid (CID 129205153) is 5-(cyclopropylmethylsulfonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid.
What is the SMILES notation for 5-(cyclopropylmethylsulfonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The canonical SMILES for 5-(cyclopropylmethylsulfonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid is O=C(O)C1NCc2cc(S(=O)(=O)CC3CC3)ccc21.
What is the InChIKey of 5-(cyclopropylmethylsulfonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The InChIKey is HGQLGGYLUHJPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-13(16)12-11-4-3-10(5-9(11)6-14-12)19(17,18)7-8-1-2-8/h3-5,8,12,14H,1-2,6-7H2,(H,15,16).
What are the key properties of 5-(cyclopropylmethylsulfonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid?
5-(cyclopropylmethylsulfonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethylsulfonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid is sourced from PubChem (CID 129205153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).