CID 87787087

C4H11NNaO3S — CID 87787087

IUPAC—
SMILESCC(N)CCS(=O)(=O)O.[Na]
InChIInChI=1S/C4H11NO3S.Na/c1-4(5)2-3-9(6,7)8;/h4H,2-3,5H2,1H3,(H,6,7,8);
InChIKeyPJLJTTUSKIJALN-UHFFFAOYSA-N
MW176.19 g/mol
LogP-0.77
Rot. Bonds3

About CID 87787087

CID 87787087 (PubChem CID 87787087) has the molecular formula C4H11NNaO3S and a molecular weight of 176.19 g/mol.

Molecular Properties

Compound NameCID 87787087
PubChem CID87787087
Molecular FormulaC4H11NNaO3S
Molecular Weight176.19 g/mol
Exact Mass176.04
IUPAC Name—
SMILESCC(N)CCS(=O)(=O)O.[Na]
InChIInChI=1S/C4H11NO3S.Na/c1-4(5)2-3-9(6,7)8;/h4H,2-3,5H2,1H3,(H,6,7,8);
InChIKeyPJLJTTUSKIJALN-UHFFFAOYSA-N
XLogP-0.77
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
4-(2-ethylsulfonylethylsulfonyl)butan-2-amine
CID 81195480
(3S)-3-amino-5-methylhexane-1-sulfonic acid
CID 58052699
2-methylbutane-1,4-disulfonic acid
CID 23460781
3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid
CID 87151514
3-ethoxybutane-1-sulfonic acid
CID 89375212
3,5-diaminopentane-1-sulfonic acid
CID 87163288
4-(fluoromethylsulfonyl)butan-2-amine
CID 84717335
3-methylhexane-1,6-disulfonic acid
CID 172692648
(3S)-3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid
CID 24851355
3-amino-6-hydroxyhexane-1-sulfonic acid
CID 54526006
pentane-1,3,5-trisulfonic acid
CID 89390936

Frequently Asked Questions

What is the IUPAC name of CID 87787087?
The IUPAC name of CID 87787087 (CID 87787087) is not available.
What is the SMILES notation for CID 87787087?
The canonical SMILES for CID 87787087 is CC(N)CCS(=O)(=O)O.[Na].
What is the InChIKey of CID 87787087?
The InChIKey is PJLJTTUSKIJALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3S.Na/c1-4(5)2-3-9(6,7)8;/h4H,2-3,5H2,1H3,(H,6,7,8);.
What are the key properties of CID 87787087?
CID 87787087 has a molecular weight of 176.19 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87787087 is sourced from PubChem (CID 87787087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).