CID 90332087

C16H12Cl2F3N4O6S2- — CID 90332087

IUPAC—
SMILESCOc1ccc(Cl)c(S(=O)(=O)NC(=O)c2cn3cc(C(F)(F)F)cc(Cl)c3n2)c1.NS(=O)[O-]
InChIInChI=1S/C16H10Cl2F3N3O4S.H3NO2S/c1-28-9-2-3-10(17)13(5-9)29(26,27)23-15(25)12-7-24-6-8(16(19,20)21)4-11(18)14(24)22-12;1-4(2)3/h2-7H,1H3,(H,23,25);1H2,(H,2,3)/p-1
InChIKeyRCFCKLQXLMICKD-UHFFFAOYSA-M
MW548.33 g/mol
LogP2.53
Rot. Bonds4

About CID 90332087

CID 90332087 (PubChem CID 90332087) has the molecular formula C16H12Cl2F3N4O6S2- and a molecular weight of 548.33 g/mol.

Molecular Properties

Compound NameCID 90332087
PubChem CID90332087
Molecular FormulaC16H12Cl2F3N4O6S2-
Molecular Weight548.33 g/mol
Exact Mass546.95
IUPAC Name—
SMILESCOc1ccc(Cl)c(S(=O)(=O)NC(=O)c2cn3cc(C(F)(F)F)cc(Cl)c3n2)c1.NS(=O)[O-]
InChIInChI=1S/C16H10Cl2F3N3O4S.H3NO2S/c1-28-9-2-3-10(17)13(5-9)29(26,27)23-15(25)12-7-24-6-8(16(19,20)21)4-11(18)14(24)22-12;1-4(2)3/h2-7H,1H3,(H,23,25);1H2,(H,2,3)/p-1
InChIKeyRCFCKLQXLMICKD-UHFFFAOYSA-M
XLogP2.53
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 90332087?
The IUPAC name of CID 90332087 (CID 90332087) is not available.
What is the SMILES notation for CID 90332087?
The canonical SMILES for CID 90332087 is COc1ccc(Cl)c(S(=O)(=O)NC(=O)c2cn3cc(C(F)(F)F)cc(Cl)c3n2)c1.NS(=O)[O-].
What is the InChIKey of CID 90332087?
The InChIKey is RCFCKLQXLMICKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H10Cl2F3N3O4S.H3NO2S/c1-28-9-2-3-10(17)13(5-9)29(26,27)23-15(25)12-7-24-6-8(16(19,20)21)4-11(18)14(24)22-12;1-4(2)3/h2-7H,1H3,(H,23,25);1H2,(H,2,3)/p-1.
What are the key properties of CID 90332087?
CID 90332087 has a molecular weight of 548.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90332087 is sourced from PubChem (CID 90332087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).