CID 139732812

C16H19O2S+ — CID 139732812

IUPAC—
SMILESCCOc1ccc(C[S+](C)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H19O2S/c1-3-18-15-11-9-14(10-12-15)13-19(2,17)16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3/q+1
InChIKeyNKUJGFGZVQUZON-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.77
Rot. Bonds5

About CID 139732812

CID 139732812 (PubChem CID 139732812) has the molecular formula C16H19O2S+ and a molecular weight of 275.39 g/mol.

Molecular Properties

Compound NameCID 139732812
PubChem CID139732812
Molecular FormulaC16H19O2S+
Molecular Weight275.39 g/mol
Exact Mass275.11
IUPAC Name—
SMILESCCOc1ccc(C[S+](C)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H19O2S/c1-3-18-15-11-9-14(10-12-15)13-19(2,17)16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3/q+1
InChIKeyNKUJGFGZVQUZON-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 139733169
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2-[4-(4-ethoxyphenyl)phenyl]acetic acid
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CID 67764259
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CID 18996804
(4-ethoxyphenyl)methyl benzoate
CID 91595481

Frequently Asked Questions

What is the IUPAC name of CID 139732812?
The IUPAC name of CID 139732812 (CID 139732812) is not available.
What is the SMILES notation for CID 139732812?
The canonical SMILES for CID 139732812 is CCOc1ccc(C[S+](C)(=O)c2ccccc2)cc1.
What is the InChIKey of CID 139732812?
The InChIKey is NKUJGFGZVQUZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19O2S/c1-3-18-15-11-9-14(10-12-15)13-19(2,17)16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3/q+1.
What are the key properties of CID 139732812?
CID 139732812 has a molecular weight of 275.39 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139732812 is sourced from PubChem (CID 139732812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).