CID 132571974

C16H18Cl2N2O4S+ — CID 132571974

IUPAC—
SMILESCOc1ccc(COC(=[O+])C2=C(CCl)CS[C@@H]3[C@H]([NH3+])C(=O)N23)cc1.[Cl-]
InChIInChI=1S/C16H17ClN2O4S.ClH/c1-22-11-4-2-9(3-5-11)7-23-16(21)13-10(6-17)8-24-15-12(18)14(20)19(13)15;/h2-5,12,15H,6-8,18H2,1H3;1H/q+1;/t12-,15-;/m1./s1
InChIKeyGDKUFQRCUWZQGZ-XRZFDKQNSA-N
MW405.30 g/mol
LogP-2.24
Rot. Bonds5

About CID 132571974

CID 132571974 (PubChem CID 132571974) has the molecular formula C16H18Cl2N2O4S+ and a molecular weight of 405.30 g/mol.

Molecular Properties

Compound NameCID 132571974
PubChem CID132571974
Molecular FormulaC16H18Cl2N2O4S+
Molecular Weight405.30 g/mol
Exact Mass404.04
IUPAC Name—
SMILESCOc1ccc(COC(=[O+])C2=C(CCl)CS[C@@H]3[C@H]([NH3+])C(=O)N23)cc1.[Cl-]
InChIInChI=1S/C16H17ClN2O4S.ClH/c1-22-11-4-2-9(3-5-11)7-23-16(21)13-10(6-17)8-24-15-12(18)14(20)19(13)15;/h2-5,12,15H,6-8,18H2,1H3;1H/q+1;/t12-,15-;/m1./s1
InChIKeyGDKUFQRCUWZQGZ-XRZFDKQNSA-N
XLogP-2.24
TPSA86.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 5-2.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 132571974?
The IUPAC name of CID 132571974 (CID 132571974) is not available.
What is the SMILES notation for CID 132571974?
The canonical SMILES for CID 132571974 is COc1ccc(COC(=[O+])C2=C(CCl)CS[C@@H]3[C@H]([NH3+])C(=O)N23)cc1.[Cl-].
What is the InChIKey of CID 132571974?
The InChIKey is GDKUFQRCUWZQGZ-XRZFDKQNSA-N. The full InChI is InChI=1S/C16H17ClN2O4S.ClH/c1-22-11-4-2-9(3-5-11)7-23-16(21)13-10(6-17)8-24-15-12(18)14(20)19(13)15;/h2-5,12,15H,6-8,18H2,1H3;1H/q+1;/t12-,15-;/m1./s1.
What are the key properties of CID 132571974?
CID 132571974 has a molecular weight of 405.30 g/mol, XLogP of -2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 132571974 is sourced from PubChem (CID 132571974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).