CID 175316859

C24H25F3NO5S- — CID 175316859

IUPAC—
SMILESCOc1ccc(Cc2cccc(C(O)C(F)(F)F)c2Cc2ccc(OC)cc2)cc1.NS(=O)[O-]
InChIInChI=1S/C24H23F3O3.H3NO2S/c1-29-19-10-6-16(7-11-19)14-18-4-3-5-21(23(28)24(25,26)27)22(18)15-17-8-12-20(30-2)13-9-17;1-4(2)3/h3-13,23,28H,14-15H2,1-2H3;1H2,(H,2,3)/p-1
InChIKeyHKHPLVSEASXCQO-UHFFFAOYSA-M
MW496.53 g/mol
LogP4.22
Rot. Bonds7

About CID 175316859

CID 175316859 (PubChem CID 175316859) has the molecular formula C24H25F3NO5S- and a molecular weight of 496.53 g/mol.

Molecular Properties

Compound NameCID 175316859
PubChem CID175316859
Molecular FormulaC24H25F3NO5S-
Molecular Weight496.53 g/mol
Exact Mass496.14
IUPAC Name—
SMILESCOc1ccc(Cc2cccc(C(O)C(F)(F)F)c2Cc2ccc(OC)cc2)cc1.NS(=O)[O-]
InChIInChI=1S/C24H23F3O3.H3NO2S/c1-29-19-10-6-16(7-11-19)14-18-4-3-5-21(23(28)24(25,26)27)22(18)15-17-8-12-20(30-2)13-9-17;1-4(2)3/h3-13,23,28H,14-15H2,1-2H3;1H2,(H,2,3)/p-1
InChIKeyHKHPLVSEASXCQO-UHFFFAOYSA-M
XLogP4.22
TPSA104.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 175316859?
The IUPAC name of CID 175316859 (CID 175316859) is not available.
What is the SMILES notation for CID 175316859?
The canonical SMILES for CID 175316859 is COc1ccc(Cc2cccc(C(O)C(F)(F)F)c2Cc2ccc(OC)cc2)cc1.NS(=O)[O-].
What is the InChIKey of CID 175316859?
The InChIKey is HKHPLVSEASXCQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23F3O3.H3NO2S/c1-29-19-10-6-16(7-11-19)14-18-4-3-5-21(23(28)24(25,26)27)22(18)15-17-8-12-20(30-2)13-9-17;1-4(2)3/h3-13,23,28H,14-15H2,1-2H3;1H2,(H,2,3)/p-1.
What are the key properties of CID 175316859?
CID 175316859 has a molecular weight of 496.53 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175316859 is sourced from PubChem (CID 175316859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).