CID 153234012

C17H21O3S+ — CID 153234012

IUPAC—
SMILESCOc1cc(C)c([S+](=O)(O)Cc2ccccc2)c(C)c1C
InChIInChI=1S/C17H20O3S/c1-12-10-16(20-4)13(2)14(3)17(12)21(18,19)11-15-8-6-5-7-9-15/h5-10H,11H2,1-4H3/p+1
InChIKeyWQDIKWXNGSOBMJ-UHFFFAOYSA-O
MW305.42 g/mol
LogP4.15
Rot. Bonds4

About CID 153234012

CID 153234012 (PubChem CID 153234012) has the molecular formula C17H21O3S+ and a molecular weight of 305.42 g/mol.

Molecular Properties

Compound NameCID 153234012
PubChem CID153234012
Molecular FormulaC17H21O3S+
Molecular Weight305.42 g/mol
Exact Mass305.12
IUPAC Name—
SMILESCOc1cc(C)c([S+](=O)(O)Cc2ccccc2)c(C)c1C
InChIInChI=1S/C17H20O3S/c1-12-10-16(20-4)13(2)14(3)17(12)21(18,19)11-15-8-6-5-7-9-15/h5-10H,11H2,1-4H3/p+1
InChIKeyWQDIKWXNGSOBMJ-UHFFFAOYSA-O
XLogP4.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.15
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 153234012?
The IUPAC name of CID 153234012 (CID 153234012) is not available.
What is the SMILES notation for CID 153234012?
The canonical SMILES for CID 153234012 is COc1cc(C)c([S+](=O)(O)Cc2ccccc2)c(C)c1C.
What is the InChIKey of CID 153234012?
The InChIKey is WQDIKWXNGSOBMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20O3S/c1-12-10-16(20-4)13(2)14(3)17(12)21(18,19)11-15-8-6-5-7-9-15/h5-10H,11H2,1-4H3/p+1.
What are the key properties of CID 153234012?
CID 153234012 has a molecular weight of 305.42 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153234012 is sourced from PubChem (CID 153234012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).