2-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-1-methoxy-4-nitrobenzene

C15H14ClNO4S — CID 99833053

IUPAC2-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-1-methoxy-4-nitrobenzene
SMILESCOc1ccc([N+](=O)[O-])cc1C[S@@](=O)Cc1ccccc1Cl
InChIInChI=1S/C15H14ClNO4S/c1-21-15-7-6-13(17(18)19)8-12(15)10-22(20)9-11-4-2-3-5-14(11)16/h2-8H,9-10H2,1H3/t22-/m0/s1
InChIKeyRCNLSURPQAERPT-QFIPXVFZSA-N
MW339.80 g/mol
LogP3.71
Rot. Bonds6

About 2-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-1-methoxy-4-nitrobenzene

2-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-1-methoxy-4-nitrobenzene (PubChem CID 99833053) has the molecular formula C15H14ClNO4S and a molecular weight of 339.80 g/mol. Its IUPAC name is 2-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-1-methoxy-4-nitrobenzene.

Molecular Properties

Compound Name2-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-1-methoxy-4-nitrobenzene
PubChem CID99833053
Molecular FormulaC15H14ClNO4S
Molecular Weight339.80 g/mol
Exact Mass339.03
IUPAC Name2-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-1-methoxy-4-nitrobenzene
SMILESCOc1ccc([N+](=O)[O-])cc1C[S@@](=O)Cc1ccccc1Cl
InChIInChI=1S/C15H14ClNO4S/c1-21-15-7-6-13(17(18)19)8-12(15)10-22(20)9-11-4-2-3-5-14(11)16/h2-8H,9-10H2,1H3/t22-/m0/s1
InChIKeyRCNLSURPQAERPT-QFIPXVFZSA-N
XLogP3.71
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.71
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-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 3488251
2-chloro-N-[(2-methoxyphenyl)methyl]-5-nitroaniline
CID 43718821
N-[(2-chlorophenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 9209754
1,2-bis[(2-methoxyphenyl)methoxy]-4-nitrobenzene
CID 142794424
N-[(3-chloro-2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 114487380
1-(2-chlorophenyl)-2-methoxy-4-nitrobenzene
CID 134109564
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one
CID 158664219
3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212554
2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61056876
methyl 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681745
3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 43305426

Frequently Asked Questions

What is the IUPAC name of 2-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-1-methoxy-4-nitrobenzene?
The IUPAC name of 2-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-1-methoxy-4-nitrobenzene (CID 99833053) is 2-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-1-methoxy-4-nitrobenzene.
What is the SMILES notation for 2-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-1-methoxy-4-nitrobenzene?
The canonical SMILES for 2-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-1-methoxy-4-nitrobenzene is COc1ccc([N+](=O)[O-])cc1C[S@@](=O)Cc1ccccc1Cl.
What is the InChIKey of 2-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-1-methoxy-4-nitrobenzene?
The InChIKey is RCNLSURPQAERPT-QFIPXVFZSA-N. The full InChI is InChI=1S/C15H14ClNO4S/c1-21-15-7-6-13(17(18)19)8-12(15)10-22(20)9-11-4-2-3-5-14(11)16/h2-8H,9-10H2,1H3/t22-/m0/s1.
What are the key properties of 2-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-1-methoxy-4-nitrobenzene?
2-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-1-methoxy-4-nitrobenzene has a molecular weight of 339.80 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-1-methoxy-4-nitrobenzene is sourced from PubChem (CID 99833053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).