1-(benzenesulfonyl)propan-2-yl (2,5-dihydroxypyrrol-1-yl) carbonate

C14H15NO7S — CID 123837591

IUPAC1-(benzenesulfonyl)propan-2-yl (2,5-dihydroxypyrrol-1-yl) carbonate
SMILESCC(CS(=O)(=O)c1ccccc1)OC(=O)On1c(O)ccc1O
InChIInChI=1S/C14H15NO7S/c1-10(9-23(19,20)11-5-3-2-4-6-11)21-14(18)22-15-12(16)7-8-13(15)17/h2-8,10,16-17H,9H2,1H3
InChIKeyGSVWYWLMFHBHIB-UHFFFAOYSA-N
MW341.34 g/mol
LogP1.33
Rot. Bonds5

About 1-(benzenesulfonyl)propan-2-yl (2,5-dihydroxypyrrol-1-yl) carbonate

1-(benzenesulfonyl)propan-2-yl (2,5-dihydroxypyrrol-1-yl) carbonate (PubChem CID 123837591) has the molecular formula C14H15NO7S and a molecular weight of 341.34 g/mol. Its IUPAC name is 1-(benzenesulfonyl)propan-2-yl (2,5-dihydroxypyrrol-1-yl) carbonate.

Molecular Properties

Compound Name1-(benzenesulfonyl)propan-2-yl (2,5-dihydroxypyrrol-1-yl) carbonate
PubChem CID123837591
Molecular FormulaC14H15NO7S
Molecular Weight341.34 g/mol
Exact Mass341.06
IUPAC Name1-(benzenesulfonyl)propan-2-yl (2,5-dihydroxypyrrol-1-yl) carbonate
SMILESCC(CS(=O)(=O)c1ccccc1)OC(=O)On1c(O)ccc1O
InChIInChI=1S/C14H15NO7S/c1-10(9-23(19,20)11-5-3-2-4-6-11)21-14(18)22-15-12(16)7-8-13(15)17/h2-8,10,16-17H,9H2,1H3
InChIKeyGSVWYWLMFHBHIB-UHFFFAOYSA-N
XLogP1.33
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] benzoate
CID 91543114
1-(benzenesulfonyl)propan-2-amine
CID 62917209
(2S)-1-(benzenesulfonyl)propan-2-ol
CID 11127286
4-(benzenesulfonyl)-3-methylbutan-1-ol
CID 13358237
3-(benzenesulfonyl)-2-methylpropan-1-ol
CID 13480680
[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] 2,2-dimethylpropanoate
CID 91119959
(2,5-dihydroxypyrrol-1-yl) 2-methylsulfonylethyl carbonate
CID 54485637
3-(benzenesulfonyl)-2-methylpropan-1-amine
CID 64698178
1-(benzenesulfonyl)-3-methoxypropan-2-ol
CID 107508907
ethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-methylhexanoate
CID 101223009
1-(benzenesulfonyl)pent-4-en-2-yl acetate
CID 134859712
2,2-diethoxyethylsulfonylbenzene
CID 11436831

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)propan-2-yl (2,5-dihydroxypyrrol-1-yl) carbonate?
The IUPAC name of 1-(benzenesulfonyl)propan-2-yl (2,5-dihydroxypyrrol-1-yl) carbonate (CID 123837591) is 1-(benzenesulfonyl)propan-2-yl (2,5-dihydroxypyrrol-1-yl) carbonate.
What is the SMILES notation for 1-(benzenesulfonyl)propan-2-yl (2,5-dihydroxypyrrol-1-yl) carbonate?
The canonical SMILES for 1-(benzenesulfonyl)propan-2-yl (2,5-dihydroxypyrrol-1-yl) carbonate is CC(CS(=O)(=O)c1ccccc1)OC(=O)On1c(O)ccc1O.
What is the InChIKey of 1-(benzenesulfonyl)propan-2-yl (2,5-dihydroxypyrrol-1-yl) carbonate?
The InChIKey is GSVWYWLMFHBHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO7S/c1-10(9-23(19,20)11-5-3-2-4-6-11)21-14(18)22-15-12(16)7-8-13(15)17/h2-8,10,16-17H,9H2,1H3.
What are the key properties of 1-(benzenesulfonyl)propan-2-yl (2,5-dihydroxypyrrol-1-yl) carbonate?
1-(benzenesulfonyl)propan-2-yl (2,5-dihydroxypyrrol-1-yl) carbonate has a molecular weight of 341.34 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)propan-2-yl (2,5-dihydroxypyrrol-1-yl) carbonate is sourced from PubChem (CID 123837591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).