(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonate

C21H30NO6S2Si- — CID 131735578

IUPAC(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonate
SMILESCC(C)(C)[Si](OC[C@H](CCS(=O)(=O)[O-])NS(C)(=O)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H31NO6S2Si/c1-21(2,3)31(19-11-7-5-8-12-19,20-13-9-6-10-14-20)28-17-18(22-29(4,23)24)15-16-30(25,26)27/h5-14,18,22H,15-17H2,1-4H3,(H,25,26,27)/p-1/t18-/m0/s1
InChIKeyOENGZAWTDMVZNV-SFHVURJKSA-M
MW484.69 g/mol
LogP1.42
Rot. Bonds10

About (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonate

(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonate (PubChem CID 131735578) has the molecular formula C21H30NO6S2Si- and a molecular weight of 484.69 g/mol. Its IUPAC name is (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonate.

Molecular Properties

Compound Name(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonate
PubChem CID131735578
Molecular FormulaC21H30NO6S2Si-
Molecular Weight484.69 g/mol
Exact Mass484.13
IUPAC Name(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonate
SMILESCC(C)(C)[Si](OC[C@H](CCS(=O)(=O)[O-])NS(C)(=O)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H31NO6S2Si/c1-21(2,3)31(19-11-7-5-8-12-19,20-13-9-6-10-14-20)28-17-18(22-29(4,23)24)15-16-30(25,26)27/h5-14,18,22H,15-17H2,1-4H3,(H,25,26,27)/p-1/t18-/m0/s1
InChIKeyOENGZAWTDMVZNV-SFHVURJKSA-M
XLogP1.42
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.69
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonate?
The IUPAC name of (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonate (CID 131735578) is (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonate.
What is the SMILES notation for (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonate?
The canonical SMILES for (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonate is CC(C)(C)[Si](OC[C@H](CCS(=O)(=O)[O-])NS(C)(=O)=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonate?
The InChIKey is OENGZAWTDMVZNV-SFHVURJKSA-M. The full InChI is InChI=1S/C21H31NO6S2Si/c1-21(2,3)31(19-11-7-5-8-12-19,20-13-9-6-10-14-20)28-17-18(22-29(4,23)24)15-16-30(25,26)27/h5-14,18,22H,15-17H2,1-4H3,(H,25,26,27)/p-1/t18-/m0/s1.
What are the key properties of (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonate?
(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonate has a molecular weight of 484.69 g/mol, XLogP of 1.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonate is sourced from PubChem (CID 131735578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).