CID 91806063

C29H18F7O3S2+ — CID 91806063

IUPAC—
SMILESO=C(O[S+](=C1C=CC2Oc3ccccc3C(=S)C2=C1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H18F7O3S2/c30-27(31,28(32,33)29(34,35)36)26(37)39-41(18-9-3-1-4-10-18,19-11-5-2-6-12-19)20-15-16-24-22(17-20)25(40)21-13-7-8-14-23(21)38-24/h1-17,24H/q+1
InChIKeyLBXCTJOAYHOFRT-UHFFFAOYSA-N
MW611.58 g/mol
LogP7.40
Rot. Bonds5

About CID 91806063

CID 91806063 (PubChem CID 91806063) has the molecular formula C29H18F7O3S2+ and a molecular weight of 611.58 g/mol.

Molecular Properties

Compound NameCID 91806063
PubChem CID91806063
Molecular FormulaC29H18F7O3S2+
Molecular Weight611.58 g/mol
Exact Mass611.06
IUPAC Name—
SMILESO=C(O[S+](=C1C=CC2Oc3ccccc3C(=S)C2=C1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H18F7O3S2/c30-27(31,28(32,33)29(34,35)36)26(37)39-41(18-9-3-1-4-10-18,19-11-5-2-6-12-19)20-15-16-24-22(17-20)25(40)21-13-7-8-14-23(21)38-24/h1-17,24H/q+1
InChIKeyLBXCTJOAYHOFRT-UHFFFAOYSA-N
XLogP7.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.58
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 91806063?
The IUPAC name of CID 91806063 (CID 91806063) is not available.
What is the SMILES notation for CID 91806063?
The canonical SMILES for CID 91806063 is O=C(O[S+](=C1C=CC2Oc3ccccc3C(=S)C2=C1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of CID 91806063?
The InChIKey is LBXCTJOAYHOFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F7O3S2/c30-27(31,28(32,33)29(34,35)36)26(37)39-41(18-9-3-1-4-10-18,19-11-5-2-6-12-19)20-15-16-24-22(17-20)25(40)21-13-7-8-14-23(21)38-24/h1-17,24H/q+1.
What are the key properties of CID 91806063?
CID 91806063 has a molecular weight of 611.58 g/mol, XLogP of 7.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91806063 is sourced from PubChem (CID 91806063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).