sodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate

C9H13NaO3S3 — CID 174053492

IUPACsodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate
SMILESO=S(=O)(CCC(S)S)Oc1ccccc1.[H-].[Na+]
InChIInChI=1S/C9H12O3S3.Na.H/c10-15(11,7-6-9(13)14)12-8-4-2-1-3-5-8;;/h1-5,9,13-14H,6-7H2;;/q;+1;-1
InChIKeyNFGCQAXVTCPEQJ-UHFFFAOYSA-N
MW288.39 g/mol
LogP-0.91
Rot. Bonds5

About sodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate

sodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate (PubChem CID 174053492) has the molecular formula C9H13NaO3S3 and a molecular weight of 288.39 g/mol. Its IUPAC name is sodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate.

Molecular Properties

Compound Namesodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate
PubChem CID174053492
Molecular FormulaC9H13NaO3S3
Molecular Weight288.39 g/mol
Exact Mass287.99
IUPAC Namesodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate
SMILESO=S(=O)(CCC(S)S)Oc1ccccc1.[H-].[Na+]
InChIInChI=1S/C9H12O3S3.Na.H/c10-15(11,7-6-9(13)14)12-8-4-2-1-3-5-8;;/h1-5,9,13-14H,6-7H2;;/q;+1;-1
InChIKeyNFGCQAXVTCPEQJ-UHFFFAOYSA-N
XLogP-0.91
TPSA43.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze sodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diphenyl ethane-1,2-disulfonate
CID 4219954
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
sodium;hydride;phenyl 2-aminoethanesulfonate
CID 174682158
phenyl 2-deuterioethanesulfonate
CID 174539680
phenyl 3-methyldodecane-1-sulfonate
CID 57290544
methyl 4-phenoxysulfonyl-2-phenylbutanoate
CID 134882214
phenyl 5-cyanopentane-1-sulfonate
CID 11459445
(4-phenoxyphenyl) 2-phenylethanesulfonate
CID 4012285
sodium;hydride;phenyl 2-ethylhexane-1-sulfonate
CID 174718751
sodium;hydride;oxirane;phenyl dodecane-1-sulfonate
CID 174794479
phenyl dodecane-1-sulfonate;titanium
CID 174899934
sodium;chlorosulfonyloxybenzene;hydride
CID 174571400

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate?
The IUPAC name of sodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate (CID 174053492) is sodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate.
What is the SMILES notation for sodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate?
The canonical SMILES for sodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate is O=S(=O)(CCC(S)S)Oc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate?
The InChIKey is NFGCQAXVTCPEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S3.Na.H/c10-15(11,7-6-9(13)14)12-8-4-2-1-3-5-8;;/h1-5,9,13-14H,6-7H2;;/q;+1;-1.
What are the key properties of sodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate?
sodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate has a molecular weight of 288.39 g/mol, XLogP of -0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate is sourced from PubChem (CID 174053492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).