2-[(1,1-dioxothian-4-yl)sulfonylamino]-4-hydroxybutanoic acid

C9H17NO7S2 — CID 62085300

IUPAC2-[(1,1-dioxothian-4-yl)sulfonylamino]-4-hydroxybutanoic acid
SMILESO=C(O)C(CCO)NS(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H17NO7S2/c11-4-1-8(9(12)13)10-19(16,17)7-2-5-18(14,15)6-3-7/h7-8,10-11H,1-6H2,(H,12,13)
InChIKeyUIJHCIOVOKKLGK-UHFFFAOYSA-N
MW315.37 g/mol
LogP-1.68
Rot. Bonds6

About 2-[(1,1-dioxothian-4-yl)sulfonylamino]-4-hydroxybutanoic acid

2-[(1,1-dioxothian-4-yl)sulfonylamino]-4-hydroxybutanoic acid (PubChem CID 62085300) has the molecular formula C9H17NO7S2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)sulfonylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)sulfonylamino]-4-hydroxybutanoic acid
PubChem CID62085300
Molecular FormulaC9H17NO7S2
Molecular Weight315.37 g/mol
Exact Mass315.04
IUPAC Name2-[(1,1-dioxothian-4-yl)sulfonylamino]-4-hydroxybutanoic acid
SMILESO=C(O)C(CCO)NS(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H17NO7S2/c11-4-1-8(9(12)13)10-19(16,17)7-2-5-18(14,15)6-3-7/h7-8,10-11H,1-6H2,(H,12,13)
InChIKeyUIJHCIOVOKKLGK-UHFFFAOYSA-N
XLogP-1.68
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-hydroxy-2-(oxan-4-ylsulfonylamino)butanoic acid
CID 104933880
(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 61145252
(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]hexanoic acid
CID 107144936
2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-5-methoxypentanoic acid
CID 81078936
2-(cyclopentylsulfonylamino)-3-hydroxypropanoic acid
CID 105360687
2-(cyclopentylsulfonylamino)-4-methoxybutanoic acid
CID 105360794
(2R)-2-(cyclopropylsulfonylamino)-4-methylpentanoic acid
CID 78996641
(2R)-2-(cyclopentylsulfonylamino)-5-methoxy-5-oxopentanoic acid
CID 114005100
(2S)-2-(cyclohexylsulfonylamino)-5-methoxy-5-oxopentanoic acid
CID 107823923
2-(cyclohexylmethylsulfonylamino)-4-hydroxybutanoic acid
CID 54947785
2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-thiophen-2-ylacetic acid
CID 115284341
4-methylsulfanyl-2-(oxan-4-ylsulfonylamino)butanoic acid
CID 55031614

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)sulfonylamino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)sulfonylamino]-4-hydroxybutanoic acid (CID 62085300) is 2-[(1,1-dioxothian-4-yl)sulfonylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)sulfonylamino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)sulfonylamino]-4-hydroxybutanoic acid is O=C(O)C(CCO)NS(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)sulfonylamino]-4-hydroxybutanoic acid?
The InChIKey is UIJHCIOVOKKLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO7S2/c11-4-1-8(9(12)13)10-19(16,17)7-2-5-18(14,15)6-3-7/h7-8,10-11H,1-6H2,(H,12,13).
What are the key properties of 2-[(1,1-dioxothian-4-yl)sulfonylamino]-4-hydroxybutanoic acid?
2-[(1,1-dioxothian-4-yl)sulfonylamino]-4-hydroxybutanoic acid has a molecular weight of 315.37 g/mol, XLogP of -1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)sulfonylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 62085300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).