(4-nitrophenyl) (3-chlorophenyl)sulfanylformate

C13H8ClNO4S — CID 44557821

IUPAC(4-nitrophenyl) (3-chlorophenyl)sulfanylformate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)Sc1cccc(Cl)c1
InChIInChI=1S/C13H8ClNO4S/c14-9-2-1-3-12(8-9)20-13(16)19-11-6-4-10(5-7-11)15(17)18/h1-8H
InChIKeyZUWSMFXBXKSNRH-UHFFFAOYSA-N
MW309.73 g/mol
LogP4.54
Rot. Bonds3

About (4-nitrophenyl) (3-chlorophenyl)sulfanylformate

(4-nitrophenyl) (3-chlorophenyl)sulfanylformate (PubChem CID 44557821) has the molecular formula C13H8ClNO4S and a molecular weight of 309.73 g/mol. Its IUPAC name is (4-nitrophenyl) (3-chlorophenyl)sulfanylformate.

Molecular Properties

Compound Name(4-nitrophenyl) (3-chlorophenyl)sulfanylformate
PubChem CID44557821
Molecular FormulaC13H8ClNO4S
Molecular Weight309.73 g/mol
Exact Mass308.99
IUPAC Name(4-nitrophenyl) (3-chlorophenyl)sulfanylformate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)Sc1cccc(Cl)c1
InChIInChI=1S/C13H8ClNO4S/c14-9-2-1-3-12(8-9)20-13(16)19-11-6-4-10(5-7-11)15(17)18/h1-8H
InChIKeyZUWSMFXBXKSNRH-UHFFFAOYSA-N
XLogP4.54
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.73
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)methyl (4-nitrophenyl) carbonate
CID 22075943
1-chloro-3-(4-nitrophenoxy)benzene
CID 16815
(4-nitrophenyl) [4-(2-oxoethyl)phenyl]sulfanylformate
CID 88590897
(4-nitrophenyl) N-[(1S)-1-(3-chlorophenyl)ethyl]carbamate
CID 86718082
sodium (4-nitrophenyl) carbonate
CID 172808838
(4-nitrophenyl) 5-chloro-1-benzofuran-2-carboxylate
CID 9138825
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
[4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate
CID 126185931
1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)phenyl]urea
CID 16760870
(3-methoxyphenyl) (4-nitrophenyl) carbonate
CID 67038917
2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione
CID 134888183

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (3-chlorophenyl)sulfanylformate?
The IUPAC name of (4-nitrophenyl) (3-chlorophenyl)sulfanylformate (CID 44557821) is (4-nitrophenyl) (3-chlorophenyl)sulfanylformate.
What is the SMILES notation for (4-nitrophenyl) (3-chlorophenyl)sulfanylformate?
The canonical SMILES for (4-nitrophenyl) (3-chlorophenyl)sulfanylformate is O=C(Oc1ccc([N+](=O)[O-])cc1)Sc1cccc(Cl)c1.
What is the InChIKey of (4-nitrophenyl) (3-chlorophenyl)sulfanylformate?
The InChIKey is ZUWSMFXBXKSNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO4S/c14-9-2-1-3-12(8-9)20-13(16)19-11-6-4-10(5-7-11)15(17)18/h1-8H.
What are the key properties of (4-nitrophenyl) (3-chlorophenyl)sulfanylformate?
(4-nitrophenyl) (3-chlorophenyl)sulfanylformate has a molecular weight of 309.73 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (3-chlorophenyl)sulfanylformate is sourced from PubChem (CID 44557821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).