CID 20587117

C25H29O3S2+ — CID 20587117

IUPAC—
SMILESCC1CCC(OS(=O)(O)=[S+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H28O3S2/c1-21-17-19-22(20-18-21)28-30(26,27)29(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,21-22H,17-20H2,1H3/p+1
InChIKeyDKAKBZXQYDNPFB-UHFFFAOYSA-O
MW441.64 g/mol
LogP6.50
Rot. Bonds5

About CID 20587117

CID 20587117 (PubChem CID 20587117) has the molecular formula C25H29O3S2+ and a molecular weight of 441.64 g/mol.

Molecular Properties

Compound NameCID 20587117
PubChem CID20587117
Molecular FormulaC25H29O3S2+
Molecular Weight441.64 g/mol
Exact Mass441.16
IUPAC Name—
SMILESCC1CCC(OS(=O)(O)=[S+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H28O3S2/c1-21-17-19-22(20-18-21)28-30(26,27)29(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,21-22H,17-20H2,1H3/p+1
InChIKeyDKAKBZXQYDNPFB-UHFFFAOYSA-O
XLogP6.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.64
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 20587117?
The IUPAC name of CID 20587117 (CID 20587117) is not available.
What is the SMILES notation for CID 20587117?
The canonical SMILES for CID 20587117 is CC1CCC(OS(=O)(O)=[S+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of CID 20587117?
The InChIKey is DKAKBZXQYDNPFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28O3S2/c1-21-17-19-22(20-18-21)28-30(26,27)29(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,21-22H,17-20H2,1H3/p+1.
What are the key properties of CID 20587117?
CID 20587117 has a molecular weight of 441.64 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20587117 is sourced from PubChem (CID 20587117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).