CID 172746801

C10H15NNaO5S2 — CID 172746801

IUPAC—
SMILESCN(CCCS(=O)(=O)O)C1COc2cscc2O1.[Na]
InChIInChI=1S/C10H15NO5S2.Na/c1-11(3-2-4-18(12,13)14)10-5-15-8-6-17-7-9(8)16-10;/h6-7,10H,2-5H2,1H3,(H,12,13,14);
InChIKeyJVHMEKSNUWJYMD-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.67
Rot. Bonds5

About CID 172746801

CID 172746801 (PubChem CID 172746801) has the molecular formula C10H15NNaO5S2 and a molecular weight of 316.36 g/mol.

Molecular Properties

Compound NameCID 172746801
PubChem CID172746801
Molecular FormulaC10H15NNaO5S2
Molecular Weight316.36 g/mol
Exact Mass316.03
IUPAC Name—
SMILESCN(CCCS(=O)(=O)O)C1COc2cscc2O1.[Na]
InChIInChI=1S/C10H15NO5S2.Na/c1-11(3-2-4-18(12,13)14)10-5-15-8-6-17-7-9(8)16-10;/h6-7,10H,2-5H2,1H3,(H,12,13,14);
InChIKeyJVHMEKSNUWJYMD-UHFFFAOYSA-N
XLogP0.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yloxy)butane-1-sulfonic acid
CID 145062010
2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethanesulfonic acid
CID 118522969
azanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate
CID 118523312
6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)hexane-1-sulfonic acid;6-methyl-N-(6-methylheptyl)heptan-1-amine
CID 170170964
potassium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate
CID 118523113
8-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-1-(dioctylamino)octane-1-sulfonic acid
CID 170170362
azanium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylamino)propane-1-sulfonate
CID 118523049
1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-N,N-dimethylmethanamine
CID 140918488
5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)pentane-2-sulfonic acid
CID 139489979
potassium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]benzenesulfonate
CID 118522898
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)butane-2-sulfonic acid
CID 118522915
CID 118522916
CID 118522916

Frequently Asked Questions

What is the IUPAC name of CID 172746801?
The IUPAC name of CID 172746801 (CID 172746801) is not available.
What is the SMILES notation for CID 172746801?
The canonical SMILES for CID 172746801 is CN(CCCS(=O)(=O)O)C1COc2cscc2O1.[Na].
What is the InChIKey of CID 172746801?
The InChIKey is JVHMEKSNUWJYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S2.Na/c1-11(3-2-4-18(12,13)14)10-5-15-8-6-17-7-9(8)16-10;/h6-7,10H,2-5H2,1H3,(H,12,13,14);.
What are the key properties of CID 172746801?
CID 172746801 has a molecular weight of 316.36 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172746801 is sourced from PubChem (CID 172746801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).