1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylic acid

C14H18FNO3S — CID 90072471

IUPAC1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCC(C)(C)S(=O)NC1c2c(F)cccc2CC1C(=O)O
InChIInChI=1S/C14H18FNO3S/c1-14(2,3)20(19)16-12-9(13(17)18)7-8-5-4-6-10(15)11(8)12/h4-6,9,12,16H,7H2,1-3H3,(H,17,18)
InChIKeyVGQBYUDIDMFFRT-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.18
Rot. Bonds3

About 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylic acid

1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 90072471) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylic acid
PubChem CID90072471
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCC(C)(C)S(=O)NC1c2c(F)cccc2CC1C(=O)O
InChIInChI=1S/C14H18FNO3S/c1-14(2,3)20(19)16-12-9(13(17)18)7-8-5-4-6-10(15)11(8)12/h4-6,9,12,16H,7H2,1-3H3,(H,17,18)
InChIKeyVGQBYUDIDMFFRT-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylic acid?
The IUPAC name of 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylic acid (CID 90072471) is 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylic acid?
The canonical SMILES for 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylic acid is CC(C)(C)S(=O)NC1c2c(F)cccc2CC1C(=O)O.
What is the InChIKey of 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylic acid?
The InChIKey is VGQBYUDIDMFFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-14(2,3)20(19)16-12-9(13(17)18)7-8-5-4-6-10(15)11(8)12/h4-6,9,12,16H,7H2,1-3H3,(H,17,18).
What are the key properties of 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylic acid?
1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 90072471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).