(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenoxy)butane-1-sulfonic acid

C18H32O6SSi — CID 90743223

IUPAC(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenoxy)butane-1-sulfonic acid
SMILESCOc1ccc(OCCC(CO[Si](C)(C)C(C)(C)C)CS(=O)(=O)O)cc1
InChIInChI=1S/C18H32O6SSi/c1-18(2,3)26(5,6)24-13-15(14-25(19,20)21)11-12-23-17-9-7-16(22-4)8-10-17/h7-10,15H,11-14H2,1-6H3,(H,19,20,21)
InChIKeySQDILIBDYOYDNU-UHFFFAOYSA-N
MW404.60 g/mol
LogP3.99
Rot. Bonds10

About (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenoxy)butane-1-sulfonic acid

(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenoxy)butane-1-sulfonic acid (PubChem CID 90743223) has the molecular formula C18H32O6SSi and a molecular weight of 404.60 g/mol. Its IUPAC name is (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenoxy)butane-1-sulfonic acid
PubChem CID90743223
Molecular FormulaC18H32O6SSi
Molecular Weight404.60 g/mol
Exact Mass404.17
IUPAC Name(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenoxy)butane-1-sulfonic acid
SMILESCOc1ccc(OCCC(CO[Si](C)(C)C(C)(C)C)CS(=O)(=O)O)cc1
InChIInChI=1S/C18H32O6SSi/c1-18(2,3)26(5,6)24-13-15(14-25(19,20)21)11-12-23-17-9-7-16(22-4)8-10-17/h7-10,15H,11-14H2,1-6H3,(H,19,20,21)
InChIKeySQDILIBDYOYDNU-UHFFFAOYSA-N
XLogP3.99
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(4-methoxyphenoxy)butan-2-ol
CID 67318767
(E)-3-[4-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butoxy]phenyl]phenyl]prop-2-enoic acid
CID 150685217
4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 72970803
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-iodophenoxy)propan-1-ol
CID 66956755
[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate
CID 156755731
sodium;hydride;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethanesulfonic acid
CID 173434374
(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2-methylpent-2-enoic acid
CID 11349523
(3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one
CID 25191553
(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
CID 52920734
sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
CID 173443474
tert-butyl-dimethyl-[2-(4-propoxyphenoxy)ethoxy]silane
CID 22032995
(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpent-3-en-2-ol
CID 25257485

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenoxy)butane-1-sulfonic acid?
The IUPAC name of (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenoxy)butane-1-sulfonic acid (CID 90743223) is (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenoxy)butane-1-sulfonic acid.
What is the SMILES notation for (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenoxy)butane-1-sulfonic acid?
The canonical SMILES for (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenoxy)butane-1-sulfonic acid is COc1ccc(OCCC(CO[Si](C)(C)C(C)(C)C)CS(=O)(=O)O)cc1.
What is the InChIKey of (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenoxy)butane-1-sulfonic acid?
The InChIKey is SQDILIBDYOYDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O6SSi/c1-18(2,3)26(5,6)24-13-15(14-25(19,20)21)11-12-23-17-9-7-16(22-4)8-10-17/h7-10,15H,11-14H2,1-6H3,(H,19,20,21).
What are the key properties of (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenoxy)butane-1-sulfonic acid?
(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenoxy)butane-1-sulfonic acid has a molecular weight of 404.60 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenoxy)butane-1-sulfonic acid is sourced from PubChem (CID 90743223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).