2-[(S)-[1-(methylsulfamoyl)naphthalen-2-yl]sulfinyl]benzoic acid

C18H15NO5S2 — CID 11861334

IUPAC2-[(S)-[1-(methylsulfamoyl)naphthalen-2-yl]sulfinyl]benzoic acid
SMILESCNS(=O)(=O)c1c([S@@](=O)c2ccccc2C(=O)O)ccc2ccccc12
InChIInChI=1S/C18H15NO5S2/c1-19-26(23,24)17-13-7-3-2-6-12(13)10-11-16(17)25(22)15-9-5-4-8-14(15)18(20)21/h2-11,19H,1H3,(H,20,21)/t25-/m0/s1
InChIKeyMRWCJAQGUREHBK-VWLOTQADSA-N
MW389.45 g/mol
LogP2.61
Rot. Bonds5

About 2-[(S)-[1-(methylsulfamoyl)naphthalen-2-yl]sulfinyl]benzoic acid

2-[(S)-[1-(methylsulfamoyl)naphthalen-2-yl]sulfinyl]benzoic acid (PubChem CID 11861334) has the molecular formula C18H15NO5S2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[(S)-[1-(methylsulfamoyl)naphthalen-2-yl]sulfinyl]benzoic acid.

Molecular Properties

Compound Name2-[(S)-[1-(methylsulfamoyl)naphthalen-2-yl]sulfinyl]benzoic acid
PubChem CID11861334
Molecular FormulaC18H15NO5S2
Molecular Weight389.45 g/mol
Exact Mass389.04
IUPAC Name2-[(S)-[1-(methylsulfamoyl)naphthalen-2-yl]sulfinyl]benzoic acid
SMILESCNS(=O)(=O)c1c([S@@](=O)c2ccccc2C(=O)O)ccc2ccccc12
InChIInChI=1S/C18H15NO5S2/c1-19-26(23,24)17-13-7-3-2-6-12(13)10-11-16(17)25(22)15-9-5-4-8-14(15)18(20)21/h2-11,19H,1H3,(H,20,21)/t25-/m0/s1
InChIKeyMRWCJAQGUREHBK-VWLOTQADSA-N
XLogP2.61
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[1-(methylsulfamoyl)naphthalen-2-yl]sulfinyl]benzoic acid?
The IUPAC name of 2-[(S)-[1-(methylsulfamoyl)naphthalen-2-yl]sulfinyl]benzoic acid (CID 11861334) is 2-[(S)-[1-(methylsulfamoyl)naphthalen-2-yl]sulfinyl]benzoic acid.
What is the SMILES notation for 2-[(S)-[1-(methylsulfamoyl)naphthalen-2-yl]sulfinyl]benzoic acid?
The canonical SMILES for 2-[(S)-[1-(methylsulfamoyl)naphthalen-2-yl]sulfinyl]benzoic acid is CNS(=O)(=O)c1c([S@@](=O)c2ccccc2C(=O)O)ccc2ccccc12.
What is the InChIKey of 2-[(S)-[1-(methylsulfamoyl)naphthalen-2-yl]sulfinyl]benzoic acid?
The InChIKey is MRWCJAQGUREHBK-VWLOTQADSA-N. The full InChI is InChI=1S/C18H15NO5S2/c1-19-26(23,24)17-13-7-3-2-6-12(13)10-11-16(17)25(22)15-9-5-4-8-14(15)18(20)21/h2-11,19H,1H3,(H,20,21)/t25-/m0/s1.
What are the key properties of 2-[(S)-[1-(methylsulfamoyl)naphthalen-2-yl]sulfinyl]benzoic acid?
2-[(S)-[1-(methylsulfamoyl)naphthalen-2-yl]sulfinyl]benzoic acid has a molecular weight of 389.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[1-(methylsulfamoyl)naphthalen-2-yl]sulfinyl]benzoic acid is sourced from PubChem (CID 11861334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).