1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene

C14H13NO5S2 — CID 9172407

IUPAC1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene
SMILESCOc1ccc(Sc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO5S2/c1-20-10-3-5-11(6-4-10)21-14-8-7-12(22(2,18)19)9-13(14)15(16)17/h3-9H,1-2H3
InChIKeyLLVBCGMUHVQPPN-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.16
Rot. Bonds5

About 1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene

1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene (PubChem CID 9172407) has the molecular formula C14H13NO5S2 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene
PubChem CID9172407
Molecular FormulaC14H13NO5S2
Molecular Weight339.39 g/mol
Exact Mass339.02
IUPAC Name1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene
SMILESCOc1ccc(Sc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO5S2/c1-20-10-3-5-11(6-4-10)21-14-8-7-12(22(2,18)19)9-13(14)15(16)17/h3-9H,1-2H3
InChIKeyLLVBCGMUHVQPPN-UHFFFAOYSA-N
XLogP3.16
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 9172416
4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene
CID 91879140
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol
CID 62028778
4-methylsulfonyl-2-nitro-1-[3-(trifluoromethyl)phenyl]sulfanylbenzene
CID 7778861
3-nitro-4-pyridin-4-ylsulfanylbenzenesulfonamide
CID 133411072
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907
4-(4-hydroxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 61030717
1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene
CID 3090660
2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878905
4-(4-methoxyphenyl)sulfanyl-7-nitro-2,1,3-benzothiadiazole
CID 155694575
N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline
CID 9340169

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene?
The IUPAC name of 1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene (CID 9172407) is 1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene?
The canonical SMILES for 1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene is COc1ccc(Sc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene?
The InChIKey is LLVBCGMUHVQPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S2/c1-20-10-3-5-11(6-4-10)21-14-8-7-12(22(2,18)19)9-13(14)15(16)17/h3-9H,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene?
1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene has a molecular weight of 339.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene is sourced from PubChem (CID 9172407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).