CID 170845022

C8H11NNaO3S — CID 170845022

IUPAC—
SMILESO=S(=O)(O)CCCc1cccnc1.[Na]
InChIInChI=1S/C8H11NO3S.Na/c10-13(11,12)6-2-4-8-3-1-5-9-7-8;/h1,3,5,7H,2,4,6H2,(H,10,11,12);
InChIKeyFQUHADMVVYRLPW-UHFFFAOYSA-N
MW224.24 g/mol
LogP0.52
Rot. Bonds4

About CID 170845022

CID 170845022 (PubChem CID 170845022) has the molecular formula C8H11NNaO3S and a molecular weight of 224.24 g/mol.

Molecular Properties

Compound NameCID 170845022
PubChem CID170845022
Molecular FormulaC8H11NNaO3S
Molecular Weight224.24 g/mol
Exact Mass224.04
IUPAC Name—
SMILESO=S(=O)(O)CCCc1cccnc1.[Na]
InChIInChI=1S/C8H11NO3S.Na/c10-13(11,12)6-2-4-8-3-1-5-9-7-8;/h1,3,5,7H,2,4,6H2,(H,10,11,12);
InChIKeyFQUHADMVVYRLPW-UHFFFAOYSA-N
XLogP0.52
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-pyridin-3-yloctane-1-sulfonic acid
CID 102468636
3-pyridin-4-ylpropane-1-sulfonic acid
CID 88691160
N-(4-pyridin-3-ylbutyl)propane-1-sulfonamide
CID 110661317
4-(2-pyridin-3-ylethylsulfonyl)benzoic acid
CID 63262552
4-pyridin-4-ylbutane-1-sulfonic acid
CID 139889717
8-pyridin-3-yloctan-1-ol
CID 11830623
ethane;4-pyridin-3-ylbutan-1-ol
CID 177219832
1-phenyl-7-pyridin-3-ylheptan-4-one
CID 12701571
3-[4-(dimethylsulfamoylamino)butyl]pyridine
CID 110661318
10-phenyldecane-1-sulfonic acid
CID 58984189
N-methyl-3-phenyl-N-(pyridin-3-ylmethyl)propane-1-sulfonamide
CID 110724741
3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868

Frequently Asked Questions

What is the IUPAC name of CID 170845022?
The IUPAC name of CID 170845022 (CID 170845022) is not available.
What is the SMILES notation for CID 170845022?
The canonical SMILES for CID 170845022 is O=S(=O)(O)CCCc1cccnc1.[Na].
What is the InChIKey of CID 170845022?
The InChIKey is FQUHADMVVYRLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S.Na/c10-13(11,12)6-2-4-8-3-1-5-9-7-8;/h1,3,5,7H,2,4,6H2,(H,10,11,12);.
What are the key properties of CID 170845022?
CID 170845022 has a molecular weight of 224.24 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170845022 is sourced from PubChem (CID 170845022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).