2-[[6-[naphthalen-2-yl(sulfino)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C22H21NO5S — CID 56987796

IUPAC2-[[6-[naphthalen-2-yl(sulfino)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(N(c1ccc3ccccc3c1)S(=O)O)C2
InChIInChI=1S/C22H21NO5S/c24-22(25)14-28-21-7-3-6-17-13-19(10-11-20(17)21)23(29(26)27)18-9-8-15-4-1-2-5-16(15)12-18/h1-9,12,19H,10-11,13-14H2,(H,24,25)(H,26,27)
InChIKeyLNBMASTWXSUTFU-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.80
Rot. Bonds6

About 2-[[6-[naphthalen-2-yl(sulfino)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[6-[naphthalen-2-yl(sulfino)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 56987796) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[[6-[naphthalen-2-yl(sulfino)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[naphthalen-2-yl(sulfino)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID56987796
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name2-[[6-[naphthalen-2-yl(sulfino)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(N(c1ccc3ccccc3c1)S(=O)O)C2
InChIInChI=1S/C22H21NO5S/c24-22(25)14-28-21-7-3-6-17-13-19(10-11-20(17)21)23(29(26)27)18-9-8-15-4-1-2-5-16(15)12-18/h1-9,12,19H,10-11,13-14H2,(H,24,25)(H,26,27)
InChIKeyLNBMASTWXSUTFU-UHFFFAOYSA-N
XLogP3.80
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[naphthalen-2-yl(sulfino)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-[naphthalen-2-yl(sulfino)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 56987796) is 2-[[6-[naphthalen-2-yl(sulfino)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-[naphthalen-2-yl(sulfino)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[naphthalen-2-yl(sulfino)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC(N(c1ccc3ccccc3c1)S(=O)O)C2.
What is the InChIKey of 2-[[6-[naphthalen-2-yl(sulfino)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is LNBMASTWXSUTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c24-22(25)14-28-21-7-3-6-17-13-19(10-11-20(17)21)23(29(26)27)18-9-8-15-4-1-2-5-16(15)12-18/h1-9,12,19H,10-11,13-14H2,(H,24,25)(H,26,27).
What are the key properties of 2-[[6-[naphthalen-2-yl(sulfino)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-[naphthalen-2-yl(sulfino)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 411.48 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[naphthalen-2-yl(sulfino)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 56987796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).