acetic acid;8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid

C25H21NO6S — CID 2801941

IUPACacetic acid;8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid
SMILESCC(=O)O.CNC(=O)c1cccc2cccc(S(=O)c3cccc4cccc(C(=O)O)c34)c12
InChIInChI=1S/C23H17NO4S.C2H4O2/c1-24-22(25)16-10-2-6-14-8-4-12-18(20(14)16)29(28)19-13-5-9-15-7-3-11-17(21(15)19)23(26)27;1-2(3)4/h2-13H,1H3,(H,24,25)(H,26,27);1H3,(H,3,4)
InChIKeyIFZSGPUKXSITCL-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.31
Rot. Bonds4

About acetic acid;8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid

acetic acid;8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid (PubChem CID 2801941) has the molecular formula C25H21NO6S and a molecular weight of 463.51 g/mol. Its IUPAC name is acetic acid;8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid
PubChem CID2801941
Molecular FormulaC25H21NO6S
Molecular Weight463.51 g/mol
Exact Mass463.11
IUPAC Nameacetic acid;8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid
SMILESCC(=O)O.CNC(=O)c1cccc2cccc(S(=O)c3cccc4cccc(C(=O)O)c34)c12
InChIInChI=1S/C23H17NO4S.C2H4O2/c1-24-22(25)16-10-2-6-14-8-4-12-18(20(14)16)29(28)19-13-5-9-15-7-3-11-17(21(15)19)23(26)27;1-2(3)4/h2-13H,1H3,(H,24,25)(H,26,27);1H3,(H,3,4)
InChIKeyIFZSGPUKXSITCL-UHFFFAOYSA-N
XLogP4.31
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of acetic acid;8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid?
The IUPAC name of acetic acid;8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid (CID 2801941) is acetic acid;8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid.
What is the SMILES notation for acetic acid;8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid?
The canonical SMILES for acetic acid;8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid is CC(=O)O.CNC(=O)c1cccc2cccc(S(=O)c3cccc4cccc(C(=O)O)c34)c12.
What is the InChIKey of acetic acid;8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid?
The InChIKey is IFZSGPUKXSITCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4S.C2H4O2/c1-24-22(25)16-10-2-6-14-8-4-12-18(20(14)16)29(28)19-13-5-9-15-7-3-11-17(21(15)19)23(26)27;1-2(3)4/h2-13H,1H3,(H,24,25)(H,26,27);1H3,(H,3,4).
What are the key properties of acetic acid;8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid?
acetic acid;8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid has a molecular weight of 463.51 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;8-[8-(methylcarbamoyl)naphthalen-1-yl]sulfinylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 2801941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).