CID 134793289

C17H25NO3S — CID 134793289

IUPAC—
SMILESCOc1cccc([S+](=O)([O-])NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)c1
InChIInChI=1S/C17H25NO3S/c1-17(2)13-8-7-12(16(17)9-13)11-18-22(19,20)15-6-4-5-14(10-15)21-3/h4-6,10,12-13,16H,7-9,11H2,1-3H3,(H-,18,19,20)/t12-,13-,16-/m0/s1
InChIKeyIKHUATCIVPZYAF-XEZPLFJOSA-N
MW323.46 g/mol
LogP3.26
Rot. Bonds5

About CID 134793289

CID 134793289 (PubChem CID 134793289) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol.

Molecular Properties

Compound NameCID 134793289
PubChem CID134793289
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name—
SMILESCOc1cccc([S+](=O)([O-])NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)c1
InChIInChI=1S/C17H25NO3S/c1-17(2)13-8-7-12(16(17)9-13)11-18-22(19,20)15-6-4-5-14(10-15)21-3/h4-6,10,12-13,16H,7-9,11H2,1-3H3,(H-,18,19,20)/t12-,13-,16-/m0/s1
InChIKeyIKHUATCIVPZYAF-XEZPLFJOSA-N
XLogP3.26
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 134793289?
The IUPAC name of CID 134793289 (CID 134793289) is not available.
What is the SMILES notation for CID 134793289?
The canonical SMILES for CID 134793289 is COc1cccc([S+](=O)([O-])NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)c1.
What is the InChIKey of CID 134793289?
The InChIKey is IKHUATCIVPZYAF-XEZPLFJOSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-17(2)13-8-7-12(16(17)9-13)11-18-22(19,20)15-6-4-5-14(10-15)21-3/h4-6,10,12-13,16H,7-9,11H2,1-3H3,(H-,18,19,20)/t12-,13-,16-/m0/s1.
What are the key properties of CID 134793289?
CID 134793289 has a molecular weight of 323.46 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134793289 is sourced from PubChem (CID 134793289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).