(4-nitrophenyl) N-chlorosulfonylcarbamate

C7H5ClN2O6S — CID 13382505

IUPAC(4-nitrophenyl) N-chlorosulfonylcarbamate
SMILESO=C(NS(=O)(=O)Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5ClN2O6S/c8-17(14,15)9-7(11)16-6-3-1-5(2-4-6)10(12)13/h1-4H,(H,9,11)
InChIKeyJTSJPAJUVLNRHE-UHFFFAOYSA-N
MW280.65 g/mol
LogP1.17
Rot. Bonds3

About (4-nitrophenyl) N-chlorosulfonylcarbamate

(4-nitrophenyl) N-chlorosulfonylcarbamate (PubChem CID 13382505) has the molecular formula C7H5ClN2O6S and a molecular weight of 280.65 g/mol. Its IUPAC name is (4-nitrophenyl) N-chlorosulfonylcarbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-chlorosulfonylcarbamate
PubChem CID13382505
Molecular FormulaC7H5ClN2O6S
Molecular Weight280.65 g/mol
Exact Mass279.96
IUPAC Name(4-nitrophenyl) N-chlorosulfonylcarbamate
SMILESO=C(NS(=O)(=O)Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5ClN2O6S/c8-17(14,15)9-7(11)16-6-3-1-5(2-4-6)10(12)13/h1-4H,(H,9,11)
InChIKeyJTSJPAJUVLNRHE-UHFFFAOYSA-N
XLogP1.17
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.65
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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) carbonochloridate
CID 87131285
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
(4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
CID 66584101
sodium (4-nitrophenyl) carbonate
CID 172808838
(4-nitrophenyl) N-pyridin-4-ylcarbamate
CID 10355188
(4-nitrophenyl) N-(2,5-dioxopyrrol-1-yl)carbamate
CID 123583999
3-chloro-4-[(4-nitrophenoxy)carbonylamino]benzoic acid
CID 143673305
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
(4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate
CID 11411276
(4-nitrophenyl) N-pyrimidin-5-ylcarbamate
CID 59536323

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-chlorosulfonylcarbamate?
The IUPAC name of (4-nitrophenyl) N-chlorosulfonylcarbamate (CID 13382505) is (4-nitrophenyl) N-chlorosulfonylcarbamate.
What is the SMILES notation for (4-nitrophenyl) N-chlorosulfonylcarbamate?
The canonical SMILES for (4-nitrophenyl) N-chlorosulfonylcarbamate is O=C(NS(=O)(=O)Cl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-chlorosulfonylcarbamate?
The InChIKey is JTSJPAJUVLNRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2O6S/c8-17(14,15)9-7(11)16-6-3-1-5(2-4-6)10(12)13/h1-4H,(H,9,11).
What are the key properties of (4-nitrophenyl) N-chlorosulfonylcarbamate?
(4-nitrophenyl) N-chlorosulfonylcarbamate has a molecular weight of 280.65 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-chlorosulfonylcarbamate is sourced from PubChem (CID 13382505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).