1-nitro-3-(propan-2-ylsulfonylmethyl)benzene

C10H13NO4S — CID 22502078

IUPAC1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
SMILESCC(C)S(=O)(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H13NO4S/c1-8(2)16(14,15)7-9-4-3-5-10(6-9)11(12)13/h3-6,8H,7H2,1-2H3
InChIKeyJFJNNGBTWIGGRW-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.92
Rot. Bonds4

About 1-nitro-3-(propan-2-ylsulfonylmethyl)benzene

1-nitro-3-(propan-2-ylsulfonylmethyl)benzene (PubChem CID 22502078) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 1-nitro-3-(propan-2-ylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
PubChem CID22502078
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
SMILESCC(C)S(=O)(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H13NO4S/c1-8(2)16(14,15)7-9-4-3-5-10(6-9)11(12)13/h3-6,8H,7H2,1-2H3
InChIKeyJFJNNGBTWIGGRW-UHFFFAOYSA-N
XLogP1.92
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid
CID 64915526
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide
CID 92673912
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 97088385
1-(3-nitrophenyl)-N-(2-phenylpropyl)methanesulfonamide
CID 133235825
1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
N-[2-(3-nitrophenyl)ethyl]-N-propan-2-ylpropan-2-amine
CID 54270928
N-[(1R)-3-methyl-1-phenylbutyl]-1-(3-nitrophenyl)methanesulfonamide
CID 38020360
N-[(3-nitrophenyl)methyl]methanesulfonamide
CID 47454245
2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine
CID 66217864
N-[(3-nitrophenyl)methylsulfamoyl]ethanamine
CID 59372566
N,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide
CID 46763570

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-(propan-2-ylsulfonylmethyl)benzene?
The IUPAC name of 1-nitro-3-(propan-2-ylsulfonylmethyl)benzene (CID 22502078) is 1-nitro-3-(propan-2-ylsulfonylmethyl)benzene.
What is the SMILES notation for 1-nitro-3-(propan-2-ylsulfonylmethyl)benzene?
The canonical SMILES for 1-nitro-3-(propan-2-ylsulfonylmethyl)benzene is CC(C)S(=O)(=O)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-nitro-3-(propan-2-ylsulfonylmethyl)benzene?
The InChIKey is JFJNNGBTWIGGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-8(2)16(14,15)7-9-4-3-5-10(6-9)11(12)13/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-nitro-3-(propan-2-ylsulfonylmethyl)benzene?
1-nitro-3-(propan-2-ylsulfonylmethyl)benzene has a molecular weight of 243.28 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-(propan-2-ylsulfonylmethyl)benzene is sourced from PubChem (CID 22502078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).