2-[(4E)-4-(4-cycloheptyloxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid

C25H25NO6S2 — CID 89493702

IUPAC2-[(4E)-4-(4-cycloheptyloxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSC1=C/C(=N\S(=O)(=O)c2ccc(OC3CCCCCC3)cc2)c2ccccc2C1=O
InChIInChI=1S/C25H25NO6S2/c27-24(28)16-33-23-15-22(20-9-5-6-10-21(20)25(23)29)26-34(30,31)19-13-11-18(12-14-19)32-17-7-3-1-2-4-8-17/h5-6,9-15,17H,1-4,7-8,16H2,(H,27,28)/b26-22+
InChIKeyQMMGWWCBYDYJMM-XTCLZLMSSA-N
MW499.61 g/mol
LogP4.86
Rot. Bonds7

About 2-[(4E)-4-(4-cycloheptyloxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid

2-[(4E)-4-(4-cycloheptyloxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid (PubChem CID 89493702) has the molecular formula C25H25NO6S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-[(4E)-4-(4-cycloheptyloxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(4E)-4-(4-cycloheptyloxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
PubChem CID89493702
Molecular FormulaC25H25NO6S2
Molecular Weight499.61 g/mol
Exact Mass499.11
IUPAC Name2-[(4E)-4-(4-cycloheptyloxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSC1=C/C(=N\S(=O)(=O)c2ccc(OC3CCCCCC3)cc2)c2ccccc2C1=O
InChIInChI=1S/C25H25NO6S2/c27-24(28)16-33-23-15-22(20-9-5-6-10-21(20)25(23)29)26-34(30,31)19-13-11-18(12-14-19)32-17-7-3-1-2-4-8-17/h5-6,9-15,17H,1-4,7-8,16H2,(H,27,28)/b26-22+
InChIKeyQMMGWWCBYDYJMM-XTCLZLMSSA-N
XLogP4.86
TPSA110.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4E)-4-(4-cycloheptyloxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[(4E)-4-(4-cycloheptyloxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid (CID 89493702) is 2-[(4E)-4-(4-cycloheptyloxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[(4E)-4-(4-cycloheptyloxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[(4E)-4-(4-cycloheptyloxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid is O=C(O)CSC1=C/C(=N\S(=O)(=O)c2ccc(OC3CCCCCC3)cc2)c2ccccc2C1=O.
What is the InChIKey of 2-[(4E)-4-(4-cycloheptyloxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid?
The InChIKey is QMMGWWCBYDYJMM-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H25NO6S2/c27-24(28)16-33-23-15-22(20-9-5-6-10-21(20)25(23)29)26-34(30,31)19-13-11-18(12-14-19)32-17-7-3-1-2-4-8-17/h5-6,9-15,17H,1-4,7-8,16H2,(H,27,28)/b26-22+.
What are the key properties of 2-[(4E)-4-(4-cycloheptyloxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid?
2-[(4E)-4-(4-cycloheptyloxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid has a molecular weight of 499.61 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-(4-cycloheptyloxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 89493702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).