3-nitro-5-propan-2-yloxybenzenesulfonyl chloride

C9H10ClNO5S — CID 80743116

IUPAC3-nitro-5-propan-2-yloxybenzenesulfonyl chloride
SMILESCC(C)Oc1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C9H10ClNO5S/c1-6(2)16-8-3-7(11(12)13)4-9(5-8)17(10,14)15/h3-6H,1-2H3
InChIKeyFCJSSQYOICTHNR-UHFFFAOYSA-N
MW279.70 g/mol
LogP2.31
Rot. Bonds4

About 3-nitro-5-propan-2-yloxybenzenesulfonyl chloride

3-nitro-5-propan-2-yloxybenzenesulfonyl chloride (PubChem CID 80743116) has the molecular formula C9H10ClNO5S and a molecular weight of 279.70 g/mol. Its IUPAC name is 3-nitro-5-propan-2-yloxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-nitro-5-propan-2-yloxybenzenesulfonyl chloride
PubChem CID80743116
Molecular FormulaC9H10ClNO5S
Molecular Weight279.70 g/mol
Exact Mass279.00
IUPAC Name3-nitro-5-propan-2-yloxybenzenesulfonyl chloride
SMILESCC(C)Oc1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C9H10ClNO5S/c1-6(2)16-8-3-7(11(12)13)4-9(5-8)17(10,14)15/h3-6H,1-2H3
InChIKeyFCJSSQYOICTHNR-UHFFFAOYSA-N
XLogP2.31
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 52.31
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'}

Analyze 3-nitro-5-propan-2-yloxybenzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chloroethylsulfonyl)-3-nitro-5-propan-2-yloxybenzene
CID 80736609
2-(3-nitro-5-propan-2-yloxyphenyl)sulfanylethanesulfonyl chloride
CID 80743678
5-nitrobenzene-1,3-disulfonyl chloride;toluene
CID 172969890
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
methyl 3-chlorosulfonyl-5-nitrobenzoate
CID 43436723
3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine
CID 80743433
4-(4-propan-2-yloxyphenoxy)benzenesulfonyl chloride
CID 16740705
1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate
CID 65374736
N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80724491
2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine
CID 115306241
4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine
CID 80743530
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-propan-2-yloxybenzenesulfonyl chloride?
The IUPAC name of 3-nitro-5-propan-2-yloxybenzenesulfonyl chloride (CID 80743116) is 3-nitro-5-propan-2-yloxybenzenesulfonyl chloride.
What is the SMILES notation for 3-nitro-5-propan-2-yloxybenzenesulfonyl chloride?
The canonical SMILES for 3-nitro-5-propan-2-yloxybenzenesulfonyl chloride is CC(C)Oc1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-nitro-5-propan-2-yloxybenzenesulfonyl chloride?
The InChIKey is FCJSSQYOICTHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO5S/c1-6(2)16-8-3-7(11(12)13)4-9(5-8)17(10,14)15/h3-6H,1-2H3.
What are the key properties of 3-nitro-5-propan-2-yloxybenzenesulfonyl chloride?
3-nitro-5-propan-2-yloxybenzenesulfonyl chloride has a molecular weight of 279.70 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-propan-2-yloxybenzenesulfonyl chloride is sourced from PubChem (CID 80743116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).