1-(2-chloroethyl)naphthalene;1-(1,3-dichloropropan-2-yloxy)-2-nitrobenzene;1-[[3-(1,3-dichloropropan-2-yloxy)-2-nitrophenyl]methylsulfonyl]naphthalene

C41H37Cl5N2O8S — CID 161195130

IUPAC1-(2-chloroethyl)naphthalene;1-(1,3-dichloropropan-2-yloxy)-2-nitrobenzene;1-[[3-(1,3-dichloropropan-2-yloxy)-2-nitrophenyl]methylsulfonyl]naphthalene
SMILESClCCc1cccc2ccccc12.O=[N+]([O-])c1c(CS(=O)(=O)c2cccc3ccccc23)cccc1OC(CCl)CCl.O=[N+]([O-])c1ccccc1OC(CCl)CCl
InChIInChI=1S/C20H17Cl2NO5S.C12H11Cl.C9H9Cl2NO3/c21-11-16(12-22)28-18-9-3-7-15(20(18)23(24)25)13-29(26,27)19-10-4-6-14-5-1-2-8-17(14)19;13-9-8-11-6-3-5-10-4-1-2-7-12(10)11;10-5-7(6-11)15-9-4-2-1-3-8(9)12(13)14/h1-10,16H,11-13H2;1-7H,8-9H2;1-4,7H,5-6H2
InChIKeyUUFWEEAGXBWSQA-UHFFFAOYSA-N
MW895.08 g/mol
LogP11.39
Rot. Bonds15

About 1-(2-chloroethyl)naphthalene;1-(1,3-dichloropropan-2-yloxy)-2-nitrobenzene;1-[[3-(1,3-dichloropropan-2-yloxy)-2-nitrophenyl]methylsulfonyl]naphthalene

1-(2-chloroethyl)naphthalene;1-(1,3-dichloropropan-2-yloxy)-2-nitrobenzene;1-[[3-(1,3-dichloropropan-2-yloxy)-2-nitrophenyl]methylsulfonyl]naphthalene (PubChem CID 161195130) has the molecular formula C41H37Cl5N2O8S and a molecular weight of 895.08 g/mol. Its IUPAC name is 1-(2-chloroethyl)naphthalene;1-(1,3-dichloropropan-2-yloxy)-2-nitrobenzene;1-[[3-(1,3-dichloropropan-2-yloxy)-2-nitrophenyl]methylsulfonyl]naphthalene.

Molecular Properties

Compound Name1-(2-chloroethyl)naphthalene;1-(1,3-dichloropropan-2-yloxy)-2-nitrobenzene;1-[[3-(1,3-dichloropropan-2-yloxy)-2-nitrophenyl]methylsulfonyl]naphthalene
PubChem CID161195130
Molecular FormulaC41H37Cl5N2O8S
Molecular Weight895.08 g/mol
Exact Mass892.07
IUPAC Name1-(2-chloroethyl)naphthalene;1-(1,3-dichloropropan-2-yloxy)-2-nitrobenzene;1-[[3-(1,3-dichloropropan-2-yloxy)-2-nitrophenyl]methylsulfonyl]naphthalene
SMILESClCCc1cccc2ccccc12.O=[N+]([O-])c1c(CS(=O)(=O)c2cccc3ccccc23)cccc1OC(CCl)CCl.O=[N+]([O-])c1ccccc1OC(CCl)CCl
InChIInChI=1S/C20H17Cl2NO5S.C12H11Cl.C9H9Cl2NO3/c21-11-16(12-22)28-18-9-3-7-15(20(18)23(24)25)13-29(26,27)19-10-4-6-14-5-1-2-8-17(14)19;13-9-8-11-6-3-5-10-4-1-2-7-12(10)11;10-5-7(6-11)15-9-4-2-1-3-8(9)12(13)14/h1-10,16H,11-13H2;1-7H,8-9H2;1-4,7H,5-6H2
InChIKeyUUFWEEAGXBWSQA-UHFFFAOYSA-N
XLogP11.39
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.08
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

7-(1,3-dichloropropan-2-yloxy)-3-naphthalen-1-ylsulfonyl-2H-indazole;2-(1,3-dichloropropan-2-yloxy)-6-(naphthalen-1-ylsulfonylmethyl)aniline
CID 157440336
2-[(2-nitrophenyl)sulfonylmethyl]benzaldehyde
CID 87211863
1,3-bis(2-nitrophenyl)propan-2-yl 2-nitrobenzenesulfonate
CID 151975080
ethane-1,2-diol;1-[(5-fluoro-2-nitrophenyl)methylsulfonyl]naphthalene;2-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrophenoxy]ethanol
CID 161104154
2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride
CID 107334851
(2,3-dinitrophenyl)methanesulfonamide
CID 90109286
(2-nitrophenyl) 2,6-dichlorobenzenesulfonate
CID 26946627
2-(2-naphthalen-1-ylethoxy)-4-nitrobenzenesulfonyl chloride
CID 22503982
1-nitronaphthalene;hydrate
CID 174470741
naphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate
CID 100820707
1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene
CID 154083486
1-nitro-2-(2-nitrophenyl)peroxybenzene
CID 151853711

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)naphthalene;1-(1,3-dichloropropan-2-yloxy)-2-nitrobenzene;1-[[3-(1,3-dichloropropan-2-yloxy)-2-nitrophenyl]methylsulfonyl]naphthalene?
The IUPAC name of 1-(2-chloroethyl)naphthalene;1-(1,3-dichloropropan-2-yloxy)-2-nitrobenzene;1-[[3-(1,3-dichloropropan-2-yloxy)-2-nitrophenyl]methylsulfonyl]naphthalene (CID 161195130) is 1-(2-chloroethyl)naphthalene;1-(1,3-dichloropropan-2-yloxy)-2-nitrobenzene;1-[[3-(1,3-dichloropropan-2-yloxy)-2-nitrophenyl]methylsulfonyl]naphthalene.
What is the SMILES notation for 1-(2-chloroethyl)naphthalene;1-(1,3-dichloropropan-2-yloxy)-2-nitrobenzene;1-[[3-(1,3-dichloropropan-2-yloxy)-2-nitrophenyl]methylsulfonyl]naphthalene?
The canonical SMILES for 1-(2-chloroethyl)naphthalene;1-(1,3-dichloropropan-2-yloxy)-2-nitrobenzene;1-[[3-(1,3-dichloropropan-2-yloxy)-2-nitrophenyl]methylsulfonyl]naphthalene is ClCCc1cccc2ccccc12.O=[N+]([O-])c1c(CS(=O)(=O)c2cccc3ccccc23)cccc1OC(CCl)CCl.O=[N+]([O-])c1ccccc1OC(CCl)CCl.
What is the InChIKey of 1-(2-chloroethyl)naphthalene;1-(1,3-dichloropropan-2-yloxy)-2-nitrobenzene;1-[[3-(1,3-dichloropropan-2-yloxy)-2-nitrophenyl]methylsulfonyl]naphthalene?
The InChIKey is UUFWEEAGXBWSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO5S.C12H11Cl.C9H9Cl2NO3/c21-11-16(12-22)28-18-9-3-7-15(20(18)23(24)25)13-29(26,27)19-10-4-6-14-5-1-2-8-17(14)19;13-9-8-11-6-3-5-10-4-1-2-7-12(10)11;10-5-7(6-11)15-9-4-2-1-3-8(9)12(13)14/h1-10,16H,11-13H2;1-7H,8-9H2;1-4,7H,5-6H2.
What are the key properties of 1-(2-chloroethyl)naphthalene;1-(1,3-dichloropropan-2-yloxy)-2-nitrobenzene;1-[[3-(1,3-dichloropropan-2-yloxy)-2-nitrophenyl]methylsulfonyl]naphthalene?
1-(2-chloroethyl)naphthalene;1-(1,3-dichloropropan-2-yloxy)-2-nitrobenzene;1-[[3-(1,3-dichloropropan-2-yloxy)-2-nitrophenyl]methylsulfonyl]naphthalene has a molecular weight of 895.08 g/mol, XLogP of 11.39, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)naphthalene;1-(1,3-dichloropropan-2-yloxy)-2-nitrobenzene;1-[[3-(1,3-dichloropropan-2-yloxy)-2-nitrophenyl]methylsulfonyl]naphthalene is sourced from PubChem (CID 161195130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).