2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid

C18H13NO5S2 — CID 6768788

IUPAC2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSC1=C/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2C1=O
InChIInChI=1S/C18H13NO5S2/c20-17(21)11-25-16-10-15(13-8-4-5-9-14(13)18(16)22)19-26(23,24)12-6-2-1-3-7-12/h1-10H,11H2,(H,20,21)/b19-15-
InChIKeyLYAAGWQBPRHYLM-CYVLTUHYSA-N
MW387.44 g/mol
LogP2.76
Rot. Bonds5

About 2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid

2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid (PubChem CID 6768788) has the molecular formula C18H13NO5S2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid
PubChem CID6768788
Molecular FormulaC18H13NO5S2
Molecular Weight387.44 g/mol
Exact Mass387.02
IUPAC Name2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSC1=C/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2C1=O
InChIInChI=1S/C18H13NO5S2/c20-17(21)11-25-16-10-15(13-8-4-5-9-14(13)18(16)22)19-26(23,24)12-6-2-1-3-7-12/h1-10H,11H2,(H,20,21)/b19-15-
InChIKeyLYAAGWQBPRHYLM-CYVLTUHYSA-N
XLogP2.76
TPSA100.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid (CID 6768788) is 2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid is O=C(O)CSC1=C/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2C1=O.
What is the InChIKey of 2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid?
The InChIKey is LYAAGWQBPRHYLM-CYVLTUHYSA-N. The full InChI is InChI=1S/C18H13NO5S2/c20-17(21)11-25-16-10-15(13-8-4-5-9-14(13)18(16)22)19-26(23,24)12-6-2-1-3-7-12/h1-10H,11H2,(H,20,21)/b19-15-.
What are the key properties of 2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid?
2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid has a molecular weight of 387.44 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 6768788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).