1-(3-chloropropylsulfonyl)-3-methyl-5-nitrobenzene

C10H12ClNO4S — CID 112649405

IUPAC1-(3-chloropropylsulfonyl)-3-methyl-5-nitrobenzene
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)CCCCl)c1
InChIInChI=1S/C10H12ClNO4S/c1-8-5-9(12(13)14)7-10(6-8)17(15,16)4-2-3-11/h5-7H,2-4H2,1H3
InChIKeyDAFPKEWYCQDBNT-UHFFFAOYSA-N
MW277.73 g/mol
LogP2.31
Rot. Bonds5

About 1-(3-chloropropylsulfonyl)-3-methyl-5-nitrobenzene

1-(3-chloropropylsulfonyl)-3-methyl-5-nitrobenzene (PubChem CID 112649405) has the molecular formula C10H12ClNO4S and a molecular weight of 277.73 g/mol. Its IUPAC name is 1-(3-chloropropylsulfonyl)-3-methyl-5-nitrobenzene.

Molecular Properties

Compound Name1-(3-chloropropylsulfonyl)-3-methyl-5-nitrobenzene
PubChem CID112649405
Molecular FormulaC10H12ClNO4S
Molecular Weight277.73 g/mol
Exact Mass277.02
IUPAC Name1-(3-chloropropylsulfonyl)-3-methyl-5-nitrobenzene
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)CCCCl)c1
InChIInChI=1S/C10H12ClNO4S/c1-8-5-9(12(13)14)7-10(6-8)17(15,16)4-2-3-11/h5-7H,2-4H2,1H3
InChIKeyDAFPKEWYCQDBNT-UHFFFAOYSA-N
XLogP2.31
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloropropylsulfonyl)-3-ethoxy-5-nitrobenzene
CID 80737819
3-methyl-5-nitrobenzenesulfonyl fluoride
CID 165453288
1-(3-chloropropylsulfonyl)-3-methylbenzene
CID 21272204
1-(2-chloroethylsulfonyl)-3-nitro-5-propan-2-yloxybenzene
CID 80736609
4-(3-chloropropylsulfonyl)-3-nitrobenzenesulfonamide
CID 66127438
2-(3-chlorosulfonyl-5-nitrophenyl)sulfonylethyl hydrogen sulfate
CID 172969456
4-(3,5-dimethylphenyl)sulfonylbutan-1-amine;hydrochloride
CID 166001464
(3-methyl-5-nitrophenyl)methanesulfonic acid
CID 156806193
5-nitrobenzene-1,3-disulfonyl chloride;toluene
CID 172969890
1-(3-bromopropylsulfonyl)-4-nitrobenzene
CID 43439252
6-(3-nitrophenyl)sulfonylhexan-1-ol
CID 178017887
4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894280

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropylsulfonyl)-3-methyl-5-nitrobenzene?
The IUPAC name of 1-(3-chloropropylsulfonyl)-3-methyl-5-nitrobenzene (CID 112649405) is 1-(3-chloropropylsulfonyl)-3-methyl-5-nitrobenzene.
What is the SMILES notation for 1-(3-chloropropylsulfonyl)-3-methyl-5-nitrobenzene?
The canonical SMILES for 1-(3-chloropropylsulfonyl)-3-methyl-5-nitrobenzene is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)CCCCl)c1.
What is the InChIKey of 1-(3-chloropropylsulfonyl)-3-methyl-5-nitrobenzene?
The InChIKey is DAFPKEWYCQDBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4S/c1-8-5-9(12(13)14)7-10(6-8)17(15,16)4-2-3-11/h5-7H,2-4H2,1H3.
What are the key properties of 1-(3-chloropropylsulfonyl)-3-methyl-5-nitrobenzene?
1-(3-chloropropylsulfonyl)-3-methyl-5-nitrobenzene has a molecular weight of 277.73 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfonyl)-3-methyl-5-nitrobenzene is sourced from PubChem (CID 112649405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).