(2S)-2-(difluoromethylsulfonylamino)pentanedioic acid

C6H9F2NO6S — CID 61145219

IUPAC(2S)-2-(difluoromethylsulfonylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C6H9F2NO6S/c7-6(8)16(14,15)9-3(5(12)13)1-2-4(10)11/h3,6,9H,1-2H2,(H,10,11)(H,12,13)/t3-/m0/s1
InChIKeyLWMPPKRODRQPDK-VKHMYHEASA-N
MW261.20 g/mol
LogP-0.55
Rot. Bonds7

About (2S)-2-(difluoromethylsulfonylamino)pentanedioic acid

(2S)-2-(difluoromethylsulfonylamino)pentanedioic acid (PubChem CID 61145219) has the molecular formula C6H9F2NO6S and a molecular weight of 261.20 g/mol. Its IUPAC name is (2S)-2-(difluoromethylsulfonylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(difluoromethylsulfonylamino)pentanedioic acid
PubChem CID61145219
Molecular FormulaC6H9F2NO6S
Molecular Weight261.20 g/mol
Exact Mass261.01
IUPAC Name(2S)-2-(difluoromethylsulfonylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C6H9F2NO6S/c7-6(8)16(14,15)9-3(5(12)13)1-2-4(10)11/h3,6,9H,1-2H2,(H,10,11)(H,12,13)/t3-/m0/s1
InChIKeyLWMPPKRODRQPDK-VKHMYHEASA-N
XLogP-0.55
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(difluoromethylsulfonylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(difluoromethylsulfonylamino)pentanedioic acid (CID 61145219) is (2S)-2-(difluoromethylsulfonylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(difluoromethylsulfonylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(difluoromethylsulfonylamino)pentanedioic acid is O=C(O)CC[C@H](NS(=O)(=O)C(F)F)C(=O)O.
What is the InChIKey of (2S)-2-(difluoromethylsulfonylamino)pentanedioic acid?
The InChIKey is LWMPPKRODRQPDK-VKHMYHEASA-N. The full InChI is InChI=1S/C6H9F2NO6S/c7-6(8)16(14,15)9-3(5(12)13)1-2-4(10)11/h3,6,9H,1-2H2,(H,10,11)(H,12,13)/t3-/m0/s1.
What are the key properties of (2S)-2-(difluoromethylsulfonylamino)pentanedioic acid?
(2S)-2-(difluoromethylsulfonylamino)pentanedioic acid has a molecular weight of 261.20 g/mol, XLogP of -0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(difluoromethylsulfonylamino)pentanedioic acid is sourced from PubChem (CID 61145219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).