1-[6-methoxy-4,4-bis(phenylmethoxymethyl)dec-1-ynyl]sulfonyl-4-methylbenzene

C34H42O5S — CID 102424475

IUPAC1-[6-methoxy-4,4-bis(phenylmethoxymethyl)dec-1-ynyl]sulfonyl-4-methylbenzene
SMILESCCCCC(CC(CC#CS(=O)(=O)c1ccc(C)cc1)(COCc1ccccc1)COCc1ccccc1)OC
InChIInChI=1S/C34H42O5S/c1-4-5-17-32(37-3)24-34(27-38-25-30-13-8-6-9-14-30,28-39-26-31-15-10-7-11-16-31)22-12-23-40(35,36)33-20-18-29(2)19-21-33/h6-11,13-16,18-21,32H,4-5,17,22,24-28H2,1-3H3
InChIKeyOMMMDTQWDWMPJL-UHFFFAOYSA-N
MW562.77 g/mol
LogP7.14
Rot. Bonds16

About 1-[6-methoxy-4,4-bis(phenylmethoxymethyl)dec-1-ynyl]sulfonyl-4-methylbenzene

1-[6-methoxy-4,4-bis(phenylmethoxymethyl)dec-1-ynyl]sulfonyl-4-methylbenzene (PubChem CID 102424475) has the molecular formula C34H42O5S and a molecular weight of 562.77 g/mol. Its IUPAC name is 1-[6-methoxy-4,4-bis(phenylmethoxymethyl)dec-1-ynyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[6-methoxy-4,4-bis(phenylmethoxymethyl)dec-1-ynyl]sulfonyl-4-methylbenzene
PubChem CID102424475
Molecular FormulaC34H42O5S
Molecular Weight562.77 g/mol
Exact Mass562.28
IUPAC Name1-[6-methoxy-4,4-bis(phenylmethoxymethyl)dec-1-ynyl]sulfonyl-4-methylbenzene
SMILESCCCCC(CC(CC#CS(=O)(=O)c1ccc(C)cc1)(COCc1ccccc1)COCc1ccccc1)OC
InChIInChI=1S/C34H42O5S/c1-4-5-17-32(37-3)24-34(27-38-25-30-13-8-6-9-14-30,28-39-26-31-15-10-7-11-16-31)22-12-23-40(35,36)33-20-18-29(2)19-21-33/h6-11,13-16,18-21,32H,4-5,17,22,24-28H2,1-3H3
InChIKeyOMMMDTQWDWMPJL-UHFFFAOYSA-N
XLogP7.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.77
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(benzenesulfonyl)prop-2-ynoxymethylbenzene
CID 10902209
N-[(3S,4R)-2,2-dimethyl-4-(phenylmethoxymethyl)octan-3-yl]-4-methylbenzenesulfonamide
CID 11475965
4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide
CID 11361692
[3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 19764317
sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid
CID 175310239
[1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate
CID 23238761
(2S,5S)-5-methoxy-2-phenylmethoxynonanenitrile
CID 131848311
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene
CID 161269952
benzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate
CID 14949492
(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 54214687

Frequently Asked Questions

What is the IUPAC name of 1-[6-methoxy-4,4-bis(phenylmethoxymethyl)dec-1-ynyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[6-methoxy-4,4-bis(phenylmethoxymethyl)dec-1-ynyl]sulfonyl-4-methylbenzene (CID 102424475) is 1-[6-methoxy-4,4-bis(phenylmethoxymethyl)dec-1-ynyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[6-methoxy-4,4-bis(phenylmethoxymethyl)dec-1-ynyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[6-methoxy-4,4-bis(phenylmethoxymethyl)dec-1-ynyl]sulfonyl-4-methylbenzene is CCCCC(CC(CC#CS(=O)(=O)c1ccc(C)cc1)(COCc1ccccc1)COCc1ccccc1)OC.
What is the InChIKey of 1-[6-methoxy-4,4-bis(phenylmethoxymethyl)dec-1-ynyl]sulfonyl-4-methylbenzene?
The InChIKey is OMMMDTQWDWMPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O5S/c1-4-5-17-32(37-3)24-34(27-38-25-30-13-8-6-9-14-30,28-39-26-31-15-10-7-11-16-31)22-12-23-40(35,36)33-20-18-29(2)19-21-33/h6-11,13-16,18-21,32H,4-5,17,22,24-28H2,1-3H3.
What are the key properties of 1-[6-methoxy-4,4-bis(phenylmethoxymethyl)dec-1-ynyl]sulfonyl-4-methylbenzene?
1-[6-methoxy-4,4-bis(phenylmethoxymethyl)dec-1-ynyl]sulfonyl-4-methylbenzene has a molecular weight of 562.77 g/mol, XLogP of 7.14, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methoxy-4,4-bis(phenylmethoxymethyl)dec-1-ynyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 102424475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).