1,2-dichloro-4-isocyanosulfonyl-3-(trifluoromethoxy)benzene

C8H2Cl2F3NO3S — CID 54390482

IUPAC1,2-dichloro-4-isocyanosulfonyl-3-(trifluoromethoxy)benzene
SMILES[C-]#[N+]S(=O)(=O)c1ccc(Cl)c(Cl)c1OC(F)(F)F
InChIInChI=1S/C8H2Cl2F3NO3S/c1-14-18(15,16)5-3-2-4(9)6(10)7(5)17-8(11,12)13/h2-3H
InChIKeyVGHAYGFDWNASCT-UHFFFAOYSA-N
MW320.08 g/mol
LogP3.50
Rot. Bonds2

About 1,2-dichloro-4-isocyanosulfonyl-3-(trifluoromethoxy)benzene

1,2-dichloro-4-isocyanosulfonyl-3-(trifluoromethoxy)benzene (PubChem CID 54390482) has the molecular formula C8H2Cl2F3NO3S and a molecular weight of 320.08 g/mol. Its IUPAC name is 1,2-dichloro-4-isocyanosulfonyl-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1,2-dichloro-4-isocyanosulfonyl-3-(trifluoromethoxy)benzene
PubChem CID54390482
Molecular FormulaC8H2Cl2F3NO3S
Molecular Weight320.08 g/mol
Exact Mass318.91
IUPAC Name1,2-dichloro-4-isocyanosulfonyl-3-(trifluoromethoxy)benzene
SMILES[C-]#[N+]S(=O)(=O)c1ccc(Cl)c(Cl)c1OC(F)(F)F
InChIInChI=1S/C8H2Cl2F3NO3S/c1-14-18(15,16)5-3-2-4(9)6(10)7(5)17-8(11,12)13/h2-3H
InChIKeyVGHAYGFDWNASCT-UHFFFAOYSA-N
XLogP3.50
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.08
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

O-(2,3-dichloro-6-fluorosulfonylphenyl) N,N-dimethylcarbamothioate
CID 305736
3-Chloro-2-(difluoromethoxy)benzene-1-sulfonyl chloride
CID 131456109
3-Chloro-2-(difluoromethoxy)benzene-1-sulfonamide
CID 137698807
2-Trifluoromethoxy4,5-dichlorobenzenesulphonamide
CID 53680487
4,5-Dichloro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 54028535
3-Chloro-2-(trifluoromethoxy)benzenesulfinate
CID 67275050
3-Chloro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 152604433
2,3-Dichloro-4-(difluoromethoxy)benzenesulfonyl chloride
CID 82911870
4,5-Dichloro-2-(difluoromethoxy)benzenesulfonyl chloride
CID 118833988
4,5-Dichloro-2-(difluoromethoxy)benzenesulfonamide
CID 118840983
3,4-Dichloro-2-(difluoromethoxy)benzenesulfonyl chloride
CID 121591604
3,4-Dichloro-5-(difluoromethoxy)benzenesulfonyl chloride
CID 121591605

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-isocyanosulfonyl-3-(trifluoromethoxy)benzene?
The IUPAC name of 1,2-dichloro-4-isocyanosulfonyl-3-(trifluoromethoxy)benzene (CID 54390482) is 1,2-dichloro-4-isocyanosulfonyl-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 1,2-dichloro-4-isocyanosulfonyl-3-(trifluoromethoxy)benzene?
The canonical SMILES for 1,2-dichloro-4-isocyanosulfonyl-3-(trifluoromethoxy)benzene is [C-]#[N+]S(=O)(=O)c1ccc(Cl)c(Cl)c1OC(F)(F)F.
What is the InChIKey of 1,2-dichloro-4-isocyanosulfonyl-3-(trifluoromethoxy)benzene?
The InChIKey is VGHAYGFDWNASCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl2F3NO3S/c1-14-18(15,16)5-3-2-4(9)6(10)7(5)17-8(11,12)13/h2-3H.
What are the key properties of 1,2-dichloro-4-isocyanosulfonyl-3-(trifluoromethoxy)benzene?
1,2-dichloro-4-isocyanosulfonyl-3-(trifluoromethoxy)benzene has a molecular weight of 320.08 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-isocyanosulfonyl-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 54390482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).