3-(3,5-dimethyl-4-nitrophenyl)sulfonylpropan-1-ol;5-(3-methoxypropylsulfonyl)-1,3-dimethyl-2-nitrobenzene

C23H32N2O10S2 — CID 157309811

IUPAC3-(3,5-dimethyl-4-nitrophenyl)sulfonylpropan-1-ol;5-(3-methoxypropylsulfonyl)-1,3-dimethyl-2-nitrobenzene
SMILESCOCCCS(=O)(=O)c1cc(C)c([N+](=O)[O-])c(C)c1.Cc1cc(S(=O)(=O)CCCO)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H17NO5S.C11H15NO5S/c1-9-7-11(8-10(2)12(9)13(14)15)19(16,17)6-4-5-18-3;1-8-6-10(18(16,17)5-3-4-13)7-9(2)11(8)12(14)15/h7-8H,4-6H2,1-3H3;6-7,13H,3-5H2,1-2H3
InChIKeyBCXFSCNPVOWRKN-UHFFFAOYSA-N
MW560.65 g/mol
LogP3.39
Rot. Bonds11

About 3-(3,5-dimethyl-4-nitrophenyl)sulfonylpropan-1-ol;5-(3-methoxypropylsulfonyl)-1,3-dimethyl-2-nitrobenzene

3-(3,5-dimethyl-4-nitrophenyl)sulfonylpropan-1-ol;5-(3-methoxypropylsulfonyl)-1,3-dimethyl-2-nitrobenzene (PubChem CID 157309811) has the molecular formula C23H32N2O10S2 and a molecular weight of 560.65 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitrophenyl)sulfonylpropan-1-ol;5-(3-methoxypropylsulfonyl)-1,3-dimethyl-2-nitrobenzene.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-nitrophenyl)sulfonylpropan-1-ol;5-(3-methoxypropylsulfonyl)-1,3-dimethyl-2-nitrobenzene
PubChem CID157309811
Molecular FormulaC23H32N2O10S2
Molecular Weight560.65 g/mol
Exact Mass560.15
IUPAC Name3-(3,5-dimethyl-4-nitrophenyl)sulfonylpropan-1-ol;5-(3-methoxypropylsulfonyl)-1,3-dimethyl-2-nitrobenzene
SMILESCOCCCS(=O)(=O)c1cc(C)c([N+](=O)[O-])c(C)c1.Cc1cc(S(=O)(=O)CCCO)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H17NO5S.C11H15NO5S/c1-9-7-11(8-10(2)12(9)13(14)15)19(16,17)6-4-5-18-3;1-8-6-10(18(16,17)5-3-4-13)7-9(2)11(8)12(14)15/h7-8H,4-6H2,1-3H3;6-7,13H,3-5H2,1-2H3
InChIKeyBCXFSCNPVOWRKN-UHFFFAOYSA-N
XLogP3.39
TPSA184.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxy-3,5-dimethylphenyl)sulfonylpropan-1-ol
CID 116853242
4-(4-methoxybutylsulfonyl)-1,2-dimethylbenzene
CID 56793096
3-(4-ethoxy-3-methylphenyl)sulfonylpropan-1-ol
CID 116853206
3-(4-methoxyphenyl)sulfonylpropan-1-ol
CID 18411970
5-(4-nitrophenyl)sulfonylpentan-1-ol
CID 54361734
N-(2-methoxyethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 7574341
2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid
CID 60925113
3-(2,4,5-trimethylphenyl)sulfonylpropan-1-ol
CID 116853215
6-(3-nitrophenyl)sulfonylhexan-1-ol
CID 178017887
1,4-bis(2-methoxyethylsulfonyl)benzene
CID 121011835
1-(2,5-dimethylphenyl)-2-(3-methoxypropylsulfonyl)propan-1-one
CID 64636016
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-nitrophenyl)sulfonylpropan-1-ol;5-(3-methoxypropylsulfonyl)-1,3-dimethyl-2-nitrobenzene?
The IUPAC name of 3-(3,5-dimethyl-4-nitrophenyl)sulfonylpropan-1-ol;5-(3-methoxypropylsulfonyl)-1,3-dimethyl-2-nitrobenzene (CID 157309811) is 3-(3,5-dimethyl-4-nitrophenyl)sulfonylpropan-1-ol;5-(3-methoxypropylsulfonyl)-1,3-dimethyl-2-nitrobenzene.
What is the SMILES notation for 3-(3,5-dimethyl-4-nitrophenyl)sulfonylpropan-1-ol;5-(3-methoxypropylsulfonyl)-1,3-dimethyl-2-nitrobenzene?
The canonical SMILES for 3-(3,5-dimethyl-4-nitrophenyl)sulfonylpropan-1-ol;5-(3-methoxypropylsulfonyl)-1,3-dimethyl-2-nitrobenzene is COCCCS(=O)(=O)c1cc(C)c([N+](=O)[O-])c(C)c1.Cc1cc(S(=O)(=O)CCCO)cc(C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-dimethyl-4-nitrophenyl)sulfonylpropan-1-ol;5-(3-methoxypropylsulfonyl)-1,3-dimethyl-2-nitrobenzene?
The InChIKey is BCXFSCNPVOWRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S.C11H15NO5S/c1-9-7-11(8-10(2)12(9)13(14)15)19(16,17)6-4-5-18-3;1-8-6-10(18(16,17)5-3-4-13)7-9(2)11(8)12(14)15/h7-8H,4-6H2,1-3H3;6-7,13H,3-5H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-4-nitrophenyl)sulfonylpropan-1-ol;5-(3-methoxypropylsulfonyl)-1,3-dimethyl-2-nitrobenzene?
3-(3,5-dimethyl-4-nitrophenyl)sulfonylpropan-1-ol;5-(3-methoxypropylsulfonyl)-1,3-dimethyl-2-nitrobenzene has a molecular weight of 560.65 g/mol, XLogP of 3.39, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-nitrophenyl)sulfonylpropan-1-ol;5-(3-methoxypropylsulfonyl)-1,3-dimethyl-2-nitrobenzene is sourced from PubChem (CID 157309811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).