[sulfino(trifluoromethyl)carbamoyl]oxybenzene

C8H6F3NO4S — CID 165129205

IUPAC[sulfino(trifluoromethyl)carbamoyl]oxybenzene
SMILESO=C(Oc1ccccc1)N(S(=O)O)C(F)(F)F
InChIInChI=1S/C8H6F3NO4S/c9-8(10,11)12(17(14)15)7(13)16-6-4-2-1-3-5-6/h1-5H,(H,14,15)
InChIKeyDWHZJHSZADXJQQ-UHFFFAOYSA-N
MW269.20 g/mol
LogP2.14
Rot. Bonds2

About [sulfino(trifluoromethyl)carbamoyl]oxybenzene

[sulfino(trifluoromethyl)carbamoyl]oxybenzene (PubChem CID 165129205) has the molecular formula C8H6F3NO4S and a molecular weight of 269.20 g/mol. Its IUPAC name is [sulfino(trifluoromethyl)carbamoyl]oxybenzene.

Molecular Properties

Compound Name[sulfino(trifluoromethyl)carbamoyl]oxybenzene
PubChem CID165129205
Molecular FormulaC8H6F3NO4S
Molecular Weight269.20 g/mol
Exact Mass269.00
IUPAC Name[sulfino(trifluoromethyl)carbamoyl]oxybenzene
SMILESO=C(Oc1ccccc1)N(S(=O)O)C(F)(F)F
InChIInChI=1S/C8H6F3NO4S/c9-8(10,11)12(17(14)15)7(13)16-6-4-2-1-3-5-6/h1-5H,(H,14,15)
InChIKeyDWHZJHSZADXJQQ-UHFFFAOYSA-N
XLogP2.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

phenyl 2,2-difluoro-2-methylsulfanylacetate
CID 101183893
phenyl sulfino carbonate
CID 56974658
N-methylsulfinyl-N-(trifluoromethyl)benzamide
CID 154019100
phenyl N-methyl-N-[2-[methyl(phenoxycarbonyl)amino]ethyl]carbamate
CID 124926393
phenyl N-pentan-3-yl-N-(2,2,2-trifluoroethyl)carbamate
CID 64591515
phenyl hydrogen carbonate;sulfur dioxide
CID 67864453
phenyl N-tert-butyl-N-(methylamino)carbamate
CID 174421673
phenyl 2-(trifluoromethyl)prop-2-enoate
CID 11413270
phenyl N-methyl-N-(thiophen-2-ylmethyl)carbamate
CID 60631092
phenyl N-methyl-N-prop-2-enylcarbamate
CID 66595557
1,1-difluoro-2-phenoxyethanesulfinic acid
CID 91070977
phenyl N-ethoxy-N-[ethoxy(phenoxycarbonyl)amino]carbamate
CID 168878000

Frequently Asked Questions

What is the IUPAC name of [sulfino(trifluoromethyl)carbamoyl]oxybenzene?
The IUPAC name of [sulfino(trifluoromethyl)carbamoyl]oxybenzene (CID 165129205) is [sulfino(trifluoromethyl)carbamoyl]oxybenzene.
What is the SMILES notation for [sulfino(trifluoromethyl)carbamoyl]oxybenzene?
The canonical SMILES for [sulfino(trifluoromethyl)carbamoyl]oxybenzene is O=C(Oc1ccccc1)N(S(=O)O)C(F)(F)F.
What is the InChIKey of [sulfino(trifluoromethyl)carbamoyl]oxybenzene?
The InChIKey is DWHZJHSZADXJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO4S/c9-8(10,11)12(17(14)15)7(13)16-6-4-2-1-3-5-6/h1-5H,(H,14,15).
What are the key properties of [sulfino(trifluoromethyl)carbamoyl]oxybenzene?
[sulfino(trifluoromethyl)carbamoyl]oxybenzene has a molecular weight of 269.20 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [sulfino(trifluoromethyl)carbamoyl]oxybenzene is sourced from PubChem (CID 165129205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).