(4-fluoro-2,5-dimethoxy-6-methyl-3-nitrophenyl) methanesulfonate

C10H12FNO7S — CID 174648504

IUPAC(4-fluoro-2,5-dimethoxy-6-methyl-3-nitrophenyl) methanesulfonate
SMILESCOc1c(C)c(OS(C)(=O)=O)c(OC)c([N+](=O)[O-])c1F
InChIInChI=1S/C10H12FNO7S/c1-5-8(17-2)6(11)7(12(13)14)10(18-3)9(5)19-20(4,15)16/h1-4H3
InChIKeyVVMMGZHIWPSDNH-UHFFFAOYSA-N
MW309.27 g/mol
LogP1.40
Rot. Bonds5

About (4-fluoro-2,5-dimethoxy-6-methyl-3-nitrophenyl) methanesulfonate

(4-fluoro-2,5-dimethoxy-6-methyl-3-nitrophenyl) methanesulfonate (PubChem CID 174648504) has the molecular formula C10H12FNO7S and a molecular weight of 309.27 g/mol. Its IUPAC name is (4-fluoro-2,5-dimethoxy-6-methyl-3-nitrophenyl) methanesulfonate.

Molecular Properties

Compound Name(4-fluoro-2,5-dimethoxy-6-methyl-3-nitrophenyl) methanesulfonate
PubChem CID174648504
Molecular FormulaC10H12FNO7S
Molecular Weight309.27 g/mol
Exact Mass309.03
IUPAC Name(4-fluoro-2,5-dimethoxy-6-methyl-3-nitrophenyl) methanesulfonate
SMILESCOc1c(C)c(OS(C)(=O)=O)c(OC)c([N+](=O)[O-])c1F
InChIInChI=1S/C10H12FNO7S/c1-5-8(17-2)6(11)7(12(13)14)10(18-3)9(5)19-20(4,15)16/h1-4H3
InChIKeyVVMMGZHIWPSDNH-UHFFFAOYSA-N
XLogP1.40
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene
CID 156781036
1,2,4,5-tetrafluoro-3-methoxy-6-nitrobenzene
CID 4261372
(2,3,4,6-tetrafluoro-5-methoxyphenyl) methanesulfonate
CID 88541716
1,2,3-trimethoxy-4,5,6-trinitrobenzene
CID 15386969
1-methoxy-2,3,4,6-tetramethyl-5-nitrobenzene
CID 20644944
1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene
CID 170434827
2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid
CID 174494809
3,5-difluoro-2-methoxy-4-nitroaniline
CID 138109611
1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene
CID 53429897
3-bromo-4-fluoro-2-methoxy-1-methylsulfonyl-5-nitrobenzene
CID 118612647
4-fluoro-2-methoxy-3-nitrobenzenesulfonyl chloride
CID 131271024
3,5-dimethoxy-2,4,6-trinitrophenol
CID 87251966

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2,5-dimethoxy-6-methyl-3-nitrophenyl) methanesulfonate?
The IUPAC name of (4-fluoro-2,5-dimethoxy-6-methyl-3-nitrophenyl) methanesulfonate (CID 174648504) is (4-fluoro-2,5-dimethoxy-6-methyl-3-nitrophenyl) methanesulfonate.
What is the SMILES notation for (4-fluoro-2,5-dimethoxy-6-methyl-3-nitrophenyl) methanesulfonate?
The canonical SMILES for (4-fluoro-2,5-dimethoxy-6-methyl-3-nitrophenyl) methanesulfonate is COc1c(C)c(OS(C)(=O)=O)c(OC)c([N+](=O)[O-])c1F.
What is the InChIKey of (4-fluoro-2,5-dimethoxy-6-methyl-3-nitrophenyl) methanesulfonate?
The InChIKey is VVMMGZHIWPSDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO7S/c1-5-8(17-2)6(11)7(12(13)14)10(18-3)9(5)19-20(4,15)16/h1-4H3.
What are the key properties of (4-fluoro-2,5-dimethoxy-6-methyl-3-nitrophenyl) methanesulfonate?
(4-fluoro-2,5-dimethoxy-6-methyl-3-nitrophenyl) methanesulfonate has a molecular weight of 309.27 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2,5-dimethoxy-6-methyl-3-nitrophenyl) methanesulfonate is sourced from PubChem (CID 174648504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).