4-(difluoromethoxy)-2-methyl-6-nitrobenzenesulfonyl chloride

C8H6ClF2NO5S — CID 171027755

IUPAC4-(difluoromethoxy)-2-methyl-6-nitrobenzenesulfonyl chloride
SMILESCc1cc(OC(F)F)cc([N+](=O)[O-])c1S(=O)(=O)Cl
InChIInChI=1S/C8H6ClF2NO5S/c1-4-2-5(17-8(10)11)3-6(12(13)14)7(4)18(9,15)16/h2-3,8H,1H3
InChIKeyYURBBKYVKPGBFN-UHFFFAOYSA-N
MW301.65 g/mol
LogP2.43
Rot. Bonds4

About 4-(difluoromethoxy)-2-methyl-6-nitrobenzenesulfonyl chloride

4-(difluoromethoxy)-2-methyl-6-nitrobenzenesulfonyl chloride (PubChem CID 171027755) has the molecular formula C8H6ClF2NO5S and a molecular weight of 301.65 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2-methyl-6-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(difluoromethoxy)-2-methyl-6-nitrobenzenesulfonyl chloride
PubChem CID171027755
Molecular FormulaC8H6ClF2NO5S
Molecular Weight301.65 g/mol
Exact Mass300.96
IUPAC Name4-(difluoromethoxy)-2-methyl-6-nitrobenzenesulfonyl chloride
SMILESCc1cc(OC(F)F)cc([N+](=O)[O-])c1S(=O)(=O)Cl
InChIInChI=1S/C8H6ClF2NO5S/c1-4-2-5(17-8(10)11)3-6(12(13)14)7(4)18(9,15)16/h2-3,8H,1H3
InChIKeyYURBBKYVKPGBFN-UHFFFAOYSA-N
XLogP2.43
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.65
LogP ≤ 52.43
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'}

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Related Compounds

2-(difluoromethoxy)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 171027770
2-[4-(difluoromethoxy)-2-methyl-6-nitrophenyl]acetic acid
CID 171032367
4-formyl-2-methyl-6-nitrobenzenesulfonyl chloride
CID 171013609
2-[4-(difluoromethoxy)-2-methyl-6-nitrophenyl]-2-hydroxyacetic acid
CID 171027896
2-chloro-4-(difluoromethoxy)-6-nitrobenzaldehyde
CID 171005098
2-(difluoromethoxy)-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride
CID 172968884
2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid
CID 171032371
2-chloro-5-(difluoromethoxy)-3-nitrobenzonitrile
CID 19779377
1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene
CID 118850656
4-(difluoromethoxy)-2-nitroaniline
CID 15906034
1-[2-bromo-5-(difluoromethoxy)-3-nitrophenyl]ethanone
CID 171032963
3-(difluoromethoxy)-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride
CID 172969275

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2-methyl-6-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-(difluoromethoxy)-2-methyl-6-nitrobenzenesulfonyl chloride (CID 171027755) is 4-(difluoromethoxy)-2-methyl-6-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-(difluoromethoxy)-2-methyl-6-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-(difluoromethoxy)-2-methyl-6-nitrobenzenesulfonyl chloride is Cc1cc(OC(F)F)cc([N+](=O)[O-])c1S(=O)(=O)Cl.
What is the InChIKey of 4-(difluoromethoxy)-2-methyl-6-nitrobenzenesulfonyl chloride?
The InChIKey is YURBBKYVKPGBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO5S/c1-4-2-5(17-8(10)11)3-6(12(13)14)7(4)18(9,15)16/h2-3,8H,1H3.
What are the key properties of 4-(difluoromethoxy)-2-methyl-6-nitrobenzenesulfonyl chloride?
4-(difluoromethoxy)-2-methyl-6-nitrobenzenesulfonyl chloride has a molecular weight of 301.65 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-2-methyl-6-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 171027755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).