CID 53240178

C15H14ClNO3S — CID 53240178

IUPAC—
SMILESC[C@H]1N[S+](=O)([O-])c2cc(Cl)ccc2O[C@H]1c1ccccc1
InChIInChI=1S/C15H14ClNO3S/c1-10-15(11-5-3-2-4-6-11)20-13-8-7-12(16)9-14(13)21(18,19)17-10/h2-10,15H,1H3,(H-,17,18,19)/t10-,15-/m1/s1
InChIKeyAGHLGZVWOWVTMQ-MEBBXXQBSA-N
MW323.80 g/mol
LogP3.36
Rot. Bonds1

About CID 53240178

CID 53240178 (PubChem CID 53240178) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol.

Molecular Properties

Compound NameCID 53240178
PubChem CID53240178
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Name—
SMILESC[C@H]1N[S+](=O)([O-])c2cc(Cl)ccc2O[C@H]1c1ccccc1
InChIInChI=1S/C15H14ClNO3S/c1-10-15(11-5-3-2-4-6-11)20-13-8-7-12(16)9-14(13)21(18,19)17-10/h2-10,15H,1H3,(H-,17,18,19)/t10-,15-/m1/s1
InChIKeyAGHLGZVWOWVTMQ-MEBBXXQBSA-N
XLogP3.36
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.36
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 53240178?
The IUPAC name of CID 53240178 (CID 53240178) is not available.
What is the SMILES notation for CID 53240178?
The canonical SMILES for CID 53240178 is C[C@H]1N[S+](=O)([O-])c2cc(Cl)ccc2O[C@H]1c1ccccc1.
What is the InChIKey of CID 53240178?
The InChIKey is AGHLGZVWOWVTMQ-MEBBXXQBSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c1-10-15(11-5-3-2-4-6-11)20-13-8-7-12(16)9-14(13)21(18,19)17-10/h2-10,15H,1H3,(H-,17,18,19)/t10-,15-/m1/s1.
What are the key properties of CID 53240178?
CID 53240178 has a molecular weight of 323.80 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53240178 is sourced from PubChem (CID 53240178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).