3-nitro-4-propan-2-ylbenzenesulfonate

C9H10NO5S- — CID 58734670

IUPAC3-nitro-4-propan-2-ylbenzenesulfonate
SMILESCC(C)c1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H11NO5S/c1-6(2)8-4-3-7(16(13,14)15)5-9(8)10(11)12/h3-6H,1-2H3,(H,13,14,15)/p-1
InChIKeyXBZMEVWJYGCVGL-UHFFFAOYSA-M
MW244.25 g/mol
LogP1.62
Rot. Bonds3

About 3-nitro-4-propan-2-ylbenzenesulfonate

3-nitro-4-propan-2-ylbenzenesulfonate (PubChem CID 58734670) has the molecular formula C9H10NO5S- and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-nitro-4-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name3-nitro-4-propan-2-ylbenzenesulfonate
PubChem CID58734670
Molecular FormulaC9H10NO5S-
Molecular Weight244.25 g/mol
Exact Mass244.03
IUPAC Name3-nitro-4-propan-2-ylbenzenesulfonate
SMILESCC(C)c1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H11NO5S/c1-6(2)8-4-3-7(16(13,14)15)5-9(8)10(11)12/h3-6H,1-2H3,(H,13,14,15)/p-1
InChIKeyXBZMEVWJYGCVGL-UHFFFAOYSA-M
XLogP1.62
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-nitro-4-oxidobenzenesulfonate
CID 3325460
1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene
CID 63205488
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714
4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 63197939
4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 63205723
sodium 4-methyl-3,5-dinitrobenzenesulfonate
CID 14323984
4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide
CID 63203202
1,2-dimethyl-4-nitro-5-propan-2-ylbenzene
CID 20588165
N-hydroxy-3-nitro-4-pentan-3-ylbenzenesulfonamide
CID 126536411
N-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine
CID 79347779
2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid
CID 75488559
4-(2-bromopentan-3-yl)-3-nitrobenzenesulfonamide
CID 55163390

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-propan-2-ylbenzenesulfonate?
The IUPAC name of 3-nitro-4-propan-2-ylbenzenesulfonate (CID 58734670) is 3-nitro-4-propan-2-ylbenzenesulfonate.
What is the SMILES notation for 3-nitro-4-propan-2-ylbenzenesulfonate?
The canonical SMILES for 3-nitro-4-propan-2-ylbenzenesulfonate is CC(C)c1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-propan-2-ylbenzenesulfonate?
The InChIKey is XBZMEVWJYGCVGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO5S/c1-6(2)8-4-3-7(16(13,14)15)5-9(8)10(11)12/h3-6H,1-2H3,(H,13,14,15)/p-1.
What are the key properties of 3-nitro-4-propan-2-ylbenzenesulfonate?
3-nitro-4-propan-2-ylbenzenesulfonate has a molecular weight of 244.25 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 58734670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).