(4-chlorophenyl)-methyl-(4-nitrophenyl)sulfanium perchlorate

C13H11Cl2NO6S — CID 88792412

IUPAC(4-chlorophenyl)-methyl-(4-nitrophenyl)sulfanium perchlorate
SMILESC[S+](c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H11ClNO2S.ClHO4/c1-18(12-6-2-10(14)3-7-12)13-8-4-11(5-9-13)15(16)17;2-1(3,4)5/h2-9H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyHOCPUEVZAAMRRM-UHFFFAOYSA-M
MW380.21 g/mol
LogP-0.84
Rot. Bonds3

About (4-chlorophenyl)-methyl-(4-nitrophenyl)sulfanium perchlorate

(4-chlorophenyl)-methyl-(4-nitrophenyl)sulfanium perchlorate (PubChem CID 88792412) has the molecular formula C13H11Cl2NO6S and a molecular weight of 380.21 g/mol. Its IUPAC name is (4-chlorophenyl)-methyl-(4-nitrophenyl)sulfanium perchlorate.

Molecular Properties

Compound Name(4-chlorophenyl)-methyl-(4-nitrophenyl)sulfanium perchlorate
PubChem CID88792412
Molecular FormulaC13H11Cl2NO6S
Molecular Weight380.21 g/mol
Exact Mass378.97
IUPAC Name(4-chlorophenyl)-methyl-(4-nitrophenyl)sulfanium perchlorate
SMILESC[S+](c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H11ClNO2S.ClHO4/c1-18(12-6-2-10(14)3-7-12)13-8-4-11(5-9-13)15(16)17;2-1(3,4)5/h2-9H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyHOCPUEVZAAMRRM-UHFFFAOYSA-M
XLogP-0.84
TPSA135.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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

1-chloro-4-nitrobenzene;ethane
CID 90737802
CID 70381437
CID 70381437
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene
CID 101113752
1-(4-chlorophenyl)-2-methyl-4-nitrobenzene
CID 57438279
1-(4-chlorophenyl)-1-(4-nitrophenyl)urea
CID 141454389
3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione
CID 86081138
4-nitroaniline;perchloric acid
CID 86177986
benzyl-methyl-(4-nitrophenyl)sulfanium
CID 101001906
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
1-(4-chlorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61064293
CID 59711141
CID 59711141

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-methyl-(4-nitrophenyl)sulfanium perchlorate?
The IUPAC name of (4-chlorophenyl)-methyl-(4-nitrophenyl)sulfanium perchlorate (CID 88792412) is (4-chlorophenyl)-methyl-(4-nitrophenyl)sulfanium perchlorate.
What is the SMILES notation for (4-chlorophenyl)-methyl-(4-nitrophenyl)sulfanium perchlorate?
The canonical SMILES for (4-chlorophenyl)-methyl-(4-nitrophenyl)sulfanium perchlorate is C[S+](c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (4-chlorophenyl)-methyl-(4-nitrophenyl)sulfanium perchlorate?
The InChIKey is HOCPUEVZAAMRRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11ClNO2S.ClHO4/c1-18(12-6-2-10(14)3-7-12)13-8-4-11(5-9-13)15(16)17;2-1(3,4)5/h2-9H,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of (4-chlorophenyl)-methyl-(4-nitrophenyl)sulfanium perchlorate?
(4-chlorophenyl)-methyl-(4-nitrophenyl)sulfanium perchlorate has a molecular weight of 380.21 g/mol, XLogP of -0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-methyl-(4-nitrophenyl)sulfanium perchlorate is sourced from PubChem (CID 88792412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).