(3-nitrophenyl) N-[3-(trifluoromethyl)phenyl]sulfamate

C13H9F3N2O5S — CID 53297684

IUPAC(3-nitrophenyl) N-[3-(trifluoromethyl)phenyl]sulfamate
SMILESO=[N+]([O-])c1cccc(OS(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C13H9F3N2O5S/c14-13(15,16)9-3-1-4-10(7-9)17-24(21,22)23-12-6-2-5-11(8-12)18(19)20/h1-8,17H
InChIKeySILKZVAOFVORKV-UHFFFAOYSA-N
MW362.29 g/mol
LogP3.35
Rot. Bonds5

About (3-nitrophenyl) N-[3-(trifluoromethyl)phenyl]sulfamate

(3-nitrophenyl) N-[3-(trifluoromethyl)phenyl]sulfamate (PubChem CID 53297684) has the molecular formula C13H9F3N2O5S and a molecular weight of 362.29 g/mol. Its IUPAC name is (3-nitrophenyl) N-[3-(trifluoromethyl)phenyl]sulfamate.

Molecular Properties

Compound Name(3-nitrophenyl) N-[3-(trifluoromethyl)phenyl]sulfamate
PubChem CID53297684
Molecular FormulaC13H9F3N2O5S
Molecular Weight362.29 g/mol
Exact Mass362.02
IUPAC Name(3-nitrophenyl) N-[3-(trifluoromethyl)phenyl]sulfamate
SMILESO=[N+]([O-])c1cccc(OS(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C13H9F3N2O5S/c14-13(15,16)9-3-1-4-10(7-9)17-24(21,22)23-12-6-2-5-11(8-12)18(19)20/h1-8,17H
InChIKeySILKZVAOFVORKV-UHFFFAOYSA-N
XLogP3.35
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
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'}

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Related Compounds

methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine
CID 158456417
2-methoxy-5-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8822400
1-(4-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 1070571
(4-nitrophenyl) N-(3-methoxyphenyl)sulfamate
CID 86189004
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
[3-(trifluoromethyl)phenyl] 2-methoxy-4-nitrobenzenesulfonate
CID 39618541
4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide
CID 169372317
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
4-phenoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3478087
3-nitro-N-[4-(trifluoromethyl)phenyl]aniline
CID 142848101
(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561299

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) N-[3-(trifluoromethyl)phenyl]sulfamate?
The IUPAC name of (3-nitrophenyl) N-[3-(trifluoromethyl)phenyl]sulfamate (CID 53297684) is (3-nitrophenyl) N-[3-(trifluoromethyl)phenyl]sulfamate.
What is the SMILES notation for (3-nitrophenyl) N-[3-(trifluoromethyl)phenyl]sulfamate?
The canonical SMILES for (3-nitrophenyl) N-[3-(trifluoromethyl)phenyl]sulfamate is O=[N+]([O-])c1cccc(OS(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of (3-nitrophenyl) N-[3-(trifluoromethyl)phenyl]sulfamate?
The InChIKey is SILKZVAOFVORKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O5S/c14-13(15,16)9-3-1-4-10(7-9)17-24(21,22)23-12-6-2-5-11(8-12)18(19)20/h1-8,17H.
What are the key properties of (3-nitrophenyl) N-[3-(trifluoromethyl)phenyl]sulfamate?
(3-nitrophenyl) N-[3-(trifluoromethyl)phenyl]sulfamate has a molecular weight of 362.29 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) N-[3-(trifluoromethyl)phenyl]sulfamate is sourced from PubChem (CID 53297684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).