1-methyl-2-nitro-4-(sulfonylmethyl)benzene

C8H7NO4S — CID 156767498

IUPAC1-methyl-2-nitro-4-(sulfonylmethyl)benzene
SMILESCc1ccc(C=S(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO4S/c1-6-2-3-7(5-14(12)13)4-8(6)9(10)11/h2-5H,1H3
InChIKeyXSPIHSXGTWCILX-UHFFFAOYSA-N
MW213.21 g/mol
LogP0.93
Rot. Bonds2

About 1-methyl-2-nitro-4-(sulfonylmethyl)benzene

1-methyl-2-nitro-4-(sulfonylmethyl)benzene (PubChem CID 156767498) has the molecular formula C8H7NO4S and a molecular weight of 213.21 g/mol. Its IUPAC name is 1-methyl-2-nitro-4-(sulfonylmethyl)benzene.

Molecular Properties

Compound Name1-methyl-2-nitro-4-(sulfonylmethyl)benzene
PubChem CID156767498
Molecular FormulaC8H7NO4S
Molecular Weight213.21 g/mol
Exact Mass213.01
IUPAC Name1-methyl-2-nitro-4-(sulfonylmethyl)benzene
SMILESCc1ccc(C=S(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO4S/c1-6-2-3-7(5-14(12)13)4-8(6)9(10)11/h2-5H,1H3
InChIKeyXSPIHSXGTWCILX-UHFFFAOYSA-N
XLogP0.93
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol
CID 170478776
1,4-dimethyl-2-nitrobenzene
CID 20849377
(E)-2-(4-methyl-3-nitrophenyl)ethenesulfonyl chloride
CID 43532195
2-fluoro-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
CID 79726472
4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene
CID 170485717
N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489127
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
3-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]butanal
CID 79335409
4-methyl-3-nitrophenol
CID 16271
1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene
CID 10616322
(E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5341225
1-methyl-2-nitro-4-(nitromethyl)benzene
CID 14871716

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-nitro-4-(sulfonylmethyl)benzene?
The IUPAC name of 1-methyl-2-nitro-4-(sulfonylmethyl)benzene (CID 156767498) is 1-methyl-2-nitro-4-(sulfonylmethyl)benzene.
What is the SMILES notation for 1-methyl-2-nitro-4-(sulfonylmethyl)benzene?
The canonical SMILES for 1-methyl-2-nitro-4-(sulfonylmethyl)benzene is Cc1ccc(C=S(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-2-nitro-4-(sulfonylmethyl)benzene?
The InChIKey is XSPIHSXGTWCILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4S/c1-6-2-3-7(5-14(12)13)4-8(6)9(10)11/h2-5H,1H3.
What are the key properties of 1-methyl-2-nitro-4-(sulfonylmethyl)benzene?
1-methyl-2-nitro-4-(sulfonylmethyl)benzene has a molecular weight of 213.21 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-nitro-4-(sulfonylmethyl)benzene is sourced from PubChem (CID 156767498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).