ethane;2-[[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]sulfonylmethyl]-2-methylhexanal

C26H39NO6S — CID 142219552

IUPACethane;2-[[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]sulfonylmethyl]-2-methylhexanal
SMILESCC.CC.CCCCC(C)(C=O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cc1ccc(OC)cc1
InChIInChI=1S/C22H27NO6S.2C2H6/c1-4-5-12-22(2,15-24)16-30(27,28)21-11-8-19(23(25)26)14-18(21)13-17-6-9-20(29-3)10-7-17;2*1-2/h6-11,14-15H,4-5,12-13,16H2,1-3H3;2*1-2H3
InChIKeyGXMSIRWGVHAQSD-UHFFFAOYSA-N
MW493.67 g/mol
LogP6.42
Rot. Bonds11

About ethane;2-[[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]sulfonylmethyl]-2-methylhexanal

ethane;2-[[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]sulfonylmethyl]-2-methylhexanal (PubChem CID 142219552) has the molecular formula C26H39NO6S and a molecular weight of 493.67 g/mol. Its IUPAC name is ethane;2-[[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]sulfonylmethyl]-2-methylhexanal.

Molecular Properties

Compound Nameethane;2-[[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]sulfonylmethyl]-2-methylhexanal
PubChem CID142219552
Molecular FormulaC26H39NO6S
Molecular Weight493.67 g/mol
Exact Mass493.25
IUPAC Nameethane;2-[[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]sulfonylmethyl]-2-methylhexanal
SMILESCC.CC.CCCCC(C)(C=O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cc1ccc(OC)cc1
InChIInChI=1S/C22H27NO6S.2C2H6/c1-4-5-12-22(2,15-24)16-30(27,28)21-11-8-19(23(25)26)14-18(21)13-17-6-9-20(29-3)10-7-17;2*1-2/h6-11,14-15H,4-5,12-13,16H2,1-3H3;2*1-2H3
InChIKeyGXMSIRWGVHAQSD-UHFFFAOYSA-N
XLogP6.42
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]sulfonylmethyl]-2-methylhexanal?
The IUPAC name of ethane;2-[[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]sulfonylmethyl]-2-methylhexanal (CID 142219552) is ethane;2-[[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]sulfonylmethyl]-2-methylhexanal.
What is the SMILES notation for ethane;2-[[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]sulfonylmethyl]-2-methylhexanal?
The canonical SMILES for ethane;2-[[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]sulfonylmethyl]-2-methylhexanal is CC.CC.CCCCC(C)(C=O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cc1ccc(OC)cc1.
What is the InChIKey of ethane;2-[[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]sulfonylmethyl]-2-methylhexanal?
The InChIKey is GXMSIRWGVHAQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S.2C2H6/c1-4-5-12-22(2,15-24)16-30(27,28)21-11-8-19(23(25)26)14-18(21)13-17-6-9-20(29-3)10-7-17;2*1-2/h6-11,14-15H,4-5,12-13,16H2,1-3H3;2*1-2H3.
What are the key properties of ethane;2-[[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]sulfonylmethyl]-2-methylhexanal?
ethane;2-[[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]sulfonylmethyl]-2-methylhexanal has a molecular weight of 493.67 g/mol, XLogP of 6.42, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]sulfonylmethyl]-2-methylhexanal is sourced from PubChem (CID 142219552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).