[4-[methoxysulfonyloxy(dimethyl)-λ4-sulfanyl]phenyl] 2-(phenylmethoxycarbonylamino)acetate

C19H23NO8S2 — CID 139882997

IUPAC[4-[methoxysulfonyloxy(dimethyl)-λ4-sulfanyl]phenyl] 2-(phenylmethoxycarbonylamino)acetate
SMILESCOS(=O)(=O)OS(C)(C)c1ccc(OC(=O)CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H23NO8S2/c1-25-30(23,24)28-29(2,3)17-11-9-16(10-12-17)27-18(21)13-20-19(22)26-14-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H,20,22)
InChIKeyBFAHGPJAVUGXBD-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.76
Rot. Bonds9

About [4-[methoxysulfonyloxy(dimethyl)-λ4-sulfanyl]phenyl] 2-(phenylmethoxycarbonylamino)acetate

[4-[methoxysulfonyloxy(dimethyl)-λ4-sulfanyl]phenyl] 2-(phenylmethoxycarbonylamino)acetate (PubChem CID 139882997) has the molecular formula C19H23NO8S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is [4-[methoxysulfonyloxy(dimethyl)-λ4-sulfanyl]phenyl] 2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name[4-[methoxysulfonyloxy(dimethyl)-λ4-sulfanyl]phenyl] 2-(phenylmethoxycarbonylamino)acetate
PubChem CID139882997
Molecular FormulaC19H23NO8S2
Molecular Weight457.53 g/mol
Exact Mass457.09
IUPAC Name[4-[methoxysulfonyloxy(dimethyl)-λ4-sulfanyl]phenyl] 2-(phenylmethoxycarbonylamino)acetate
SMILESCOS(=O)(=O)OS(C)(C)c1ccc(OC(=O)CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H23NO8S2/c1-25-30(23,24)28-29(2,3)17-11-9-16(10-12-17)27-18(21)13-20-19(22)26-14-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H,20,22)
InChIKeyBFAHGPJAVUGXBD-UHFFFAOYSA-N
XLogP2.76
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(phenylmethoxycarbonylamino)acetyl]oxybenzoic acid
CID 70183021
methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate
CID 102434309
benzyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 122231425
methyl 2-[amino-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
CID 165342996
methyl 3-[[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 118927964
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
CID 57370115
benzyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]acetyl]amino]acetate
CID 24643715
benzyl N-[2-[tert-butyl(methyl)amino]-2-oxoethyl]carbamate
CID 176618117
2-hydroxypropyl 2-(phenylmethoxycarbonylamino)acetate
CID 151400994
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747

Frequently Asked Questions

What is the IUPAC name of [4-[methoxysulfonyloxy(dimethyl)-λ4-sulfanyl]phenyl] 2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of [4-[methoxysulfonyloxy(dimethyl)-λ4-sulfanyl]phenyl] 2-(phenylmethoxycarbonylamino)acetate (CID 139882997) is [4-[methoxysulfonyloxy(dimethyl)-λ4-sulfanyl]phenyl] 2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for [4-[methoxysulfonyloxy(dimethyl)-λ4-sulfanyl]phenyl] 2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for [4-[methoxysulfonyloxy(dimethyl)-λ4-sulfanyl]phenyl] 2-(phenylmethoxycarbonylamino)acetate is COS(=O)(=O)OS(C)(C)c1ccc(OC(=O)CNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of [4-[methoxysulfonyloxy(dimethyl)-λ4-sulfanyl]phenyl] 2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is BFAHGPJAVUGXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO8S2/c1-25-30(23,24)28-29(2,3)17-11-9-16(10-12-17)27-18(21)13-20-19(22)26-14-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H,20,22).
What are the key properties of [4-[methoxysulfonyloxy(dimethyl)-λ4-sulfanyl]phenyl] 2-(phenylmethoxycarbonylamino)acetate?
[4-[methoxysulfonyloxy(dimethyl)-λ4-sulfanyl]phenyl] 2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 457.53 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methoxysulfonyloxy(dimethyl)-λ4-sulfanyl]phenyl] 2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 139882997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).