CID 88666373

C25H18AsF6O2S — CID 88666373

IUPAC—
SMILESCOc1cccc2cc(C)c(C(F)(F)F)c(C3SC([As]C)=C(c4cccc(C(F)(F)F)c4)C3=O)c12
InChIInChI=1S/C25H18AsF6O2S/c1-12-10-13-7-5-9-16(34-3)17(13)19(20(12)25(30,31)32)22-21(33)18(23(26-2)35-22)14-6-4-8-15(11-14)24(27,28)29/h4-11,22H,1-3H3
InChIKeyCBBICZFVXYRQMS-UHFFFAOYSA-N
MW571.39 g/mol
LogP7.67
Rot. Bonds4

About CID 88666373

CID 88666373 (PubChem CID 88666373) has the molecular formula C25H18AsF6O2S and a molecular weight of 571.39 g/mol.

Molecular Properties

Compound NameCID 88666373
PubChem CID88666373
Molecular FormulaC25H18AsF6O2S
Molecular Weight571.39 g/mol
Exact Mass571.01
IUPAC Name—
SMILESCOc1cccc2cc(C)c(C(F)(F)F)c(C3SC([As]C)=C(c4cccc(C(F)(F)F)c4)C3=O)c12
InChIInChI=1S/C25H18AsF6O2S/c1-12-10-13-7-5-9-16(34-3)17(13)19(20(12)25(30,31)32)22-21(33)18(23(26-2)35-22)14-6-4-8-15(11-14)24(27,28)29/h4-11,22H,1-3H3
InChIKeyCBBICZFVXYRQMS-UHFFFAOYSA-N
XLogP7.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.39
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153191
5-amino-2-(3-methoxy-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one
CID 23316030
2-methoxy-1-methyl-4-[3-(trifluoromethyl)phenyl]benzene
CID 134627143
1-methoxy-3-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 119024630
[2-methoxy-5-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid
CID 123757639
6,7,8-trimethoxy-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one
CID 2799160
4-chloro-2-methoxy-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627944
2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227617
4-methoxy-3-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 134628417
8-methoxy-3-[3-(trifluoromethyl)phenyl]isoquinoline
CID 163359867
1-methoxy-9-(trifluoromethyl)benzo[a]xanthen-12-one
CID 135193815
3-methoxy-6-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 134627212

Frequently Asked Questions

What is the IUPAC name of CID 88666373?
The IUPAC name of CID 88666373 (CID 88666373) is not available.
What is the SMILES notation for CID 88666373?
The canonical SMILES for CID 88666373 is COc1cccc2cc(C)c(C(F)(F)F)c(C3SC([As]C)=C(c4cccc(C(F)(F)F)c4)C3=O)c12.
What is the InChIKey of CID 88666373?
The InChIKey is CBBICZFVXYRQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18AsF6O2S/c1-12-10-13-7-5-9-16(34-3)17(13)19(20(12)25(30,31)32)22-21(33)18(23(26-2)35-22)14-6-4-8-15(11-14)24(27,28)29/h4-11,22H,1-3H3.
What are the key properties of CID 88666373?
CID 88666373 has a molecular weight of 571.39 g/mol, XLogP of 7.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88666373 is sourced from PubChem (CID 88666373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).