chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone

C15H9Cl2F4NO3S — CID 174813783

IUPACchloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone
SMILESFC(F)(Cl)SC(F)(F)Cl.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3.C2Cl2F4S/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;3-1(5,6)9-2(4,7)8/h1-9H;
InChIKeyBVIUAGLMHPQQCS-UHFFFAOYSA-N
MW430.21 g/mol
LogP6.12
Rot. Bonds5

About chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone

chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone (PubChem CID 174813783) has the molecular formula C15H9Cl2F4NO3S and a molecular weight of 430.21 g/mol. Its IUPAC name is chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Namechloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone
PubChem CID174813783
Molecular FormulaC15H9Cl2F4NO3S
Molecular Weight430.21 g/mol
Exact Mass428.96
IUPAC Namechloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone
SMILESFC(F)(Cl)SC(F)(F)Cl.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3.C2Cl2F4S/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;3-1(5,6)9-2(4,7)8/h1-9H;
InChIKeyBVIUAGLMHPQQCS-UHFFFAOYSA-N
XLogP6.12
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.21
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
4-(4-nitrobenzoyl)benzoic acid;trioxochromium
CID 174849994
(4-nitrophenyl)-phenylmethanone;1-[4-(trifluoromethyl)phenyl]pyrrole
CID 174628177
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(3-fluorophenyl)-(4-nitrophenyl)methanone
CID 24722816

Frequently Asked Questions

What is the IUPAC name of chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone?
The IUPAC name of chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone (CID 174813783) is chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone.
What is the SMILES notation for chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone?
The canonical SMILES for chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone is FC(F)(Cl)SC(F)(F)Cl.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone?
The InChIKey is BVIUAGLMHPQQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C2Cl2F4S/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;3-1(5,6)9-2(4,7)8/h1-9H;.
What are the key properties of chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone?
chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone has a molecular weight of 430.21 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 174813783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).