(3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-3-carboxylic acid

C11H19NO6S2 — CID 81126357

IUPAC(3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(S(=O)(=O)C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C11H19NO6S2/c13-11(14)9-2-1-5-12(8-9)20(17,18)10-3-6-19(15,16)7-4-10/h9-10H,1-8H2,(H,13,14)/t9-/m0/s1
InChIKeyGYZRPAOOTPKKLO-VIFPVBQESA-N
MW325.41 g/mol
LogP-0.31
Rot. Bonds3

About (3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-3-carboxylic acid

(3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 81126357) has the molecular formula C11H19NO6S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-3-carboxylic acid
PubChem CID81126357
Molecular FormulaC11H19NO6S2
Molecular Weight325.41 g/mol
Exact Mass325.07
IUPAC Name(3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(S(=O)(=O)C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C11H19NO6S2/c13-11(14)9-2-1-5-12(8-9)20(17,18)10-3-6-19(15,16)7-4-10/h9-10H,1-8H2,(H,13,14)/t9-/m0/s1
InChIKeyGYZRPAOOTPKKLO-VIFPVBQESA-N
XLogP-0.31
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030464
1-(thian-4-ylsulfonyl)piperidine-3-carboxylic acid
CID 172500690
(3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidin-3-ol
CID 94347275
1-(1,1-dioxothian-4-yl)sulfonylpiperidin-3-ol
CID 55032348
[1-(1,1-dioxothian-4-yl)sulfonylpiperidin-3-yl]methanol
CID 62085839
1-cyclohexylsulfonylpyrrolidine-3-carboxylic acid
CID 55150630
methyl (3S)-1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-3-carboxylate
CID 115536276
(3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylic acid
CID 28784068
4-[3-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide
CID 63397522
(2S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylic acid
CID 66263114
1-(3,4-dihydroxypyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 106668312
(3S)-1-tert-butylsulfonylpiperidine-3-carboxylic acid
CID 81126424

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-3-carboxylic acid (CID 81126357) is (3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(S(=O)(=O)C2CCS(=O)(=O)CC2)C1.
What is the InChIKey of (3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is GYZRPAOOTPKKLO-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO6S2/c13-11(14)9-2-1-5-12(8-9)20(17,18)10-3-6-19(15,16)7-4-10/h9-10H,1-8H2,(H,13,14)/t9-/m0/s1.
What are the key properties of (3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-3-carboxylic acid?
(3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 81126357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).