(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]hexanoic acid

C10H19NO6S2 — CID 107144936

IUPAC(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H19NO6S2/c1-2-3-4-9(10(12)13)11-19(16,17)8-5-6-18(14,15)7-8/h8-9,11H,2-7H2,1H3,(H,12,13)/t8?,9-/m0/s1
InChIKeyYZEKPMRIPRFRRA-GKAPJAKFSA-N
MW313.40 g/mol
LogP-0.26
Rot. Bonds7

About (2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]hexanoic acid

(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]hexanoic acid (PubChem CID 107144936) has the molecular formula C10H19NO6S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]hexanoic acid
PubChem CID107144936
Molecular FormulaC10H19NO6S2
Molecular Weight313.40 g/mol
Exact Mass313.07
IUPAC Name(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H19NO6S2/c1-2-3-4-9(10(12)13)11-19(16,17)8-5-6-18(14,15)7-8/h8-9,11H,2-7H2,1H3,(H,12,13)/t8?,9-/m0/s1
InChIKeyYZEKPMRIPRFRRA-GKAPJAKFSA-N
XLogP-0.26
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-5-methoxypentanoic acid
CID 81078936
(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 61145252
2-[(1,1-dioxothian-4-yl)sulfonylamino]-4-hydroxybutanoic acid
CID 62085300
2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-methylpentanoic acid
CID 43351320
3-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173824
(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid
CID 7058941
2-(1,1-dioxothiolan-3-yl)sulfonylpropanoic acid
CID 61057238
N-[(2S)-2-hydroxypropyl]-1,1-dioxothiolane-3-sulfonamide
CID 83058487
1-carboxypentyl-(1,1-dioxothiolan-3-yl)azanium
CID 3547441
2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]pentanoic acid
CID 43631799
methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]acetate
CID 43624219
N-[(1S)-2-hydroxy-1-phenylethyl]-1,1-dioxothiolane-3-sulfonamide
CID 107863557

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]hexanoic acid (CID 107144936) is (2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]hexanoic acid is CCCC[C@H](NS(=O)(=O)C1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of (2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]hexanoic acid?
The InChIKey is YZEKPMRIPRFRRA-GKAPJAKFSA-N. The full InChI is InChI=1S/C10H19NO6S2/c1-2-3-4-9(10(12)13)11-19(16,17)8-5-6-18(14,15)7-8/h8-9,11H,2-7H2,1H3,(H,12,13)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]hexanoic acid?
(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]hexanoic acid has a molecular weight of 313.40 g/mol, XLogP of -0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 107144936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).