[(E,2S)-7-(benzenesulfonyl)-2-(6-methoxynaphthalen-2-yl)hept-5-en-3-yl] benzoate

C31H30O5S — CID 163359681

IUPAC[(E,2S)-7-(benzenesulfonyl)-2-(6-methoxynaphthalen-2-yl)hept-5-en-3-yl] benzoate
SMILESCOc1ccc2cc([C@H](C)C(C/C=C/CS(=O)(=O)c3ccccc3)OC(=O)c3ccccc3)ccc2c1
InChIInChI=1S/C31H30O5S/c1-23(25-16-17-27-22-28(35-2)19-18-26(27)21-25)30(36-31(32)24-11-5-3-6-12-24)15-9-10-20-37(33,34)29-13-7-4-8-14-29/h3-14,16-19,21-23,30H,15,20H2,1-2H3/b10-9+/t23-,30?/m0/s1
InChIKeySVOPQYQJNDLHLE-QQWLFLJRSA-N
MW514.64 g/mol
LogP6.60
Rot. Bonds10

About [(E,2S)-7-(benzenesulfonyl)-2-(6-methoxynaphthalen-2-yl)hept-5-en-3-yl] benzoate

[(E,2S)-7-(benzenesulfonyl)-2-(6-methoxynaphthalen-2-yl)hept-5-en-3-yl] benzoate (PubChem CID 163359681) has the molecular formula C31H30O5S and a molecular weight of 514.64 g/mol. Its IUPAC name is [(E,2S)-7-(benzenesulfonyl)-2-(6-methoxynaphthalen-2-yl)hept-5-en-3-yl] benzoate.

Molecular Properties

Compound Name[(E,2S)-7-(benzenesulfonyl)-2-(6-methoxynaphthalen-2-yl)hept-5-en-3-yl] benzoate
PubChem CID163359681
Molecular FormulaC31H30O5S
Molecular Weight514.64 g/mol
Exact Mass514.18
IUPAC Name[(E,2S)-7-(benzenesulfonyl)-2-(6-methoxynaphthalen-2-yl)hept-5-en-3-yl] benzoate
SMILESCOc1ccc2cc([C@H](C)C(C/C=C/CS(=O)(=O)c3ccccc3)OC(=O)c3ccccc3)ccc2c1
InChIInChI=1S/C31H30O5S/c1-23(25-16-17-27-22-28(35-2)19-18-26(27)21-25)30(36-31(32)24-11-5-3-6-12-24)15-9-10-20-37(33,34)29-13-7-4-8-14-29/h3-14,16-19,21-23,30H,15,20H2,1-2H3/b10-9+/t23-,30?/m0/s1
InChIKeySVOPQYQJNDLHLE-QQWLFLJRSA-N
XLogP6.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E,2S)-7-(benzenesulfonyl)-2-(6-methoxynaphthalen-2-yl)hept-5-en-3-yl] benzoate with MolForge

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Related Compounds

1-[3-(benzenesulfonyl)prop-1-enyl]-4-methoxybenzene
CID 74601306
[(E)-7-(benzenesulfonyl)-1-phenylhept-5-en-3-yl] benzoate
CID 163359659
4-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid
CID 177255800
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
[(1S)-1-naphthalen-2-ylethyl] benzoate
CID 10683869
[(E)-7-(benzenesulfonyl)-1-(1,3-dioxoisoindol-2-yl)hept-5-en-3-yl] benzoate
CID 163359653
N-[(2S)-2-(6-methoxynaphthalen-2-yl)propyl]carbamate
CID 170991435
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871
4-(6-methoxynaphthalen-2-yl)pentanoic acid
CID 113306207

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-7-(benzenesulfonyl)-2-(6-methoxynaphthalen-2-yl)hept-5-en-3-yl] benzoate?
The IUPAC name of [(E,2S)-7-(benzenesulfonyl)-2-(6-methoxynaphthalen-2-yl)hept-5-en-3-yl] benzoate (CID 163359681) is [(E,2S)-7-(benzenesulfonyl)-2-(6-methoxynaphthalen-2-yl)hept-5-en-3-yl] benzoate.
What is the SMILES notation for [(E,2S)-7-(benzenesulfonyl)-2-(6-methoxynaphthalen-2-yl)hept-5-en-3-yl] benzoate?
The canonical SMILES for [(E,2S)-7-(benzenesulfonyl)-2-(6-methoxynaphthalen-2-yl)hept-5-en-3-yl] benzoate is COc1ccc2cc([C@H](C)C(C/C=C/CS(=O)(=O)c3ccccc3)OC(=O)c3ccccc3)ccc2c1.
What is the InChIKey of [(E,2S)-7-(benzenesulfonyl)-2-(6-methoxynaphthalen-2-yl)hept-5-en-3-yl] benzoate?
The InChIKey is SVOPQYQJNDLHLE-QQWLFLJRSA-N. The full InChI is InChI=1S/C31H30O5S/c1-23(25-16-17-27-22-28(35-2)19-18-26(27)21-25)30(36-31(32)24-11-5-3-6-12-24)15-9-10-20-37(33,34)29-13-7-4-8-14-29/h3-14,16-19,21-23,30H,15,20H2,1-2H3/b10-9+/t23-,30?/m0/s1.
What are the key properties of [(E,2S)-7-(benzenesulfonyl)-2-(6-methoxynaphthalen-2-yl)hept-5-en-3-yl] benzoate?
[(E,2S)-7-(benzenesulfonyl)-2-(6-methoxynaphthalen-2-yl)hept-5-en-3-yl] benzoate has a molecular weight of 514.64 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-7-(benzenesulfonyl)-2-(6-methoxynaphthalen-2-yl)hept-5-en-3-yl] benzoate is sourced from PubChem (CID 163359681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).