2-(3,4-dichlorophenoxy)-5-methylsulfonyl-3-nitrothiophene

C11H7Cl2NO5S2 — CID 133451171

IUPAC2-(3,4-dichlorophenoxy)-5-methylsulfonyl-3-nitrothiophene
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(Oc2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C11H7Cl2NO5S2/c1-21(17,18)10-5-9(14(15)16)11(20-10)19-6-2-3-7(12)8(13)4-6/h2-5H,1H3
InChIKeyQRWXKCHILWMVQE-UHFFFAOYSA-N
MW368.22 g/mol
LogP4.16
Rot. Bonds4

About 2-(3,4-dichlorophenoxy)-5-methylsulfonyl-3-nitrothiophene

2-(3,4-dichlorophenoxy)-5-methylsulfonyl-3-nitrothiophene (PubChem CID 133451171) has the molecular formula C11H7Cl2NO5S2 and a molecular weight of 368.22 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-5-methylsulfonyl-3-nitrothiophene.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)-5-methylsulfonyl-3-nitrothiophene
PubChem CID133451171
Molecular FormulaC11H7Cl2NO5S2
Molecular Weight368.22 g/mol
Exact Mass366.91
IUPAC Name2-(3,4-dichlorophenoxy)-5-methylsulfonyl-3-nitrothiophene
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(Oc2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C11H7Cl2NO5S2/c1-21(17,18)10-5-9(14(15)16)11(20-10)19-6-2-3-7(12)8(13)4-6/h2-5H,1H3
InChIKeyQRWXKCHILWMVQE-UHFFFAOYSA-N
XLogP4.16
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 54.16
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

2-(3-chloro-4-fluorophenoxy)-5-methylsulfonyl-3-nitrothiophene
CID 133451137
2-(2-chloro-5-methylphenoxy)-5-methylsulfonyl-3-nitrothiophene
CID 133451233
1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene
CID 514866
1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 115964643
4-(3,4-dichlorophenoxy)-N-methyl-3-nitrobenzenesulfonamide
CID 9281906
(3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35293704
2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine
CID 4649042
1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine
CID 133424017
5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine
CID 133451144
2,4-dichloro-6-(3-chloro-4-nitrophenoxy)-1,3,5-triazine
CID 62857419
(1R)-1-[5-(2,5-dichlorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942191
(1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol
CID 103942289

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenoxy)-5-methylsulfonyl-3-nitrothiophene?
The IUPAC name of 2-(3,4-dichlorophenoxy)-5-methylsulfonyl-3-nitrothiophene (CID 133451171) is 2-(3,4-dichlorophenoxy)-5-methylsulfonyl-3-nitrothiophene.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)-5-methylsulfonyl-3-nitrothiophene?
The canonical SMILES for 2-(3,4-dichlorophenoxy)-5-methylsulfonyl-3-nitrothiophene is CS(=O)(=O)c1cc([N+](=O)[O-])c(Oc2ccc(Cl)c(Cl)c2)s1.
What is the InChIKey of 2-(3,4-dichlorophenoxy)-5-methylsulfonyl-3-nitrothiophene?
The InChIKey is QRWXKCHILWMVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2NO5S2/c1-21(17,18)10-5-9(14(15)16)11(20-10)19-6-2-3-7(12)8(13)4-6/h2-5H,1H3.
What are the key properties of 2-(3,4-dichlorophenoxy)-5-methylsulfonyl-3-nitrothiophene?
2-(3,4-dichlorophenoxy)-5-methylsulfonyl-3-nitrothiophene has a molecular weight of 368.22 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenoxy)-5-methylsulfonyl-3-nitrothiophene is sourced from PubChem (CID 133451171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).