propyl hydrogen sulfate;sulfane;urea

C7H22N2O9S3 — CID 174898459

IUPACpropyl hydrogen sulfate;sulfane;urea
SMILESCCCOS(=O)(=O)O.CCCOS(=O)(=O)O.NC(N)=O.S
InChIInChI=1S/2C3H8O4S.CH4N2O.H2S/c2*1-2-3-7-8(4,5)6;2-1(3)4;/h2*2-3H2,1H3,(H,4,5,6);(H4,2,3,4);1H2
InChIKeyLLOSUPOCMLSHQP-UHFFFAOYSA-N
MW374.46 g/mol
LogP-0.43
Rot. Bonds6

About propyl hydrogen sulfate;sulfane;urea

propyl hydrogen sulfate;sulfane;urea (PubChem CID 174898459) has the molecular formula C7H22N2O9S3 and a molecular weight of 374.46 g/mol. Its IUPAC name is propyl hydrogen sulfate;sulfane;urea.

Molecular Properties

Compound Namepropyl hydrogen sulfate;sulfane;urea
PubChem CID174898459
Molecular FormulaC7H22N2O9S3
Molecular Weight374.46 g/mol
Exact Mass374.05
IUPAC Namepropyl hydrogen sulfate;sulfane;urea
SMILESCCCOS(=O)(=O)O.CCCOS(=O)(=O)O.NC(N)=O.S
InChIInChI=1S/2C3H8O4S.CH4N2O.H2S/c2*1-2-3-7-8(4,5)6;2-1(3)4;/h2*2-3H2,1H3,(H,4,5,6);(H4,2,3,4);1H2
InChIKeyLLOSUPOCMLSHQP-UHFFFAOYSA-N
XLogP-0.43
TPSA196.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methanamine;propyl hydrogen sulfate
CID 174898654
propyl hydrogen sulfate;hydrate
CID 88639002
butyl hydrogen sulfate;hydrazine
CID 88762415
3-carbamoylbut-3-enyl hydrogen sulfate
CID 87919864
butyl hydrogen sulfate;phosphane
CID 173112718
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
butyl hydrogen sulfate;heptane
CID 175360663
ethoxyethane;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;propyl hydrogen sulfate
CID 87747917
sodium;hydride;propyl 3-amino-3-oxoprop-1-ene-1-sulfonate
CID 175110912
hydroxymethyl hydrogen sulfate;phosphane;urea
CID 161314681
ethanesulfonic acid;urea
CID 159375044
Sodiumn-tridecylsulphate
CID 131877406

Frequently Asked Questions

What is the IUPAC name of propyl hydrogen sulfate;sulfane;urea?
The IUPAC name of propyl hydrogen sulfate;sulfane;urea (CID 174898459) is propyl hydrogen sulfate;sulfane;urea.
What is the SMILES notation for propyl hydrogen sulfate;sulfane;urea?
The canonical SMILES for propyl hydrogen sulfate;sulfane;urea is CCCOS(=O)(=O)O.CCCOS(=O)(=O)O.NC(N)=O.S.
What is the InChIKey of propyl hydrogen sulfate;sulfane;urea?
The InChIKey is LLOSUPOCMLSHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H8O4S.CH4N2O.H2S/c2*1-2-3-7-8(4,5)6;2-1(3)4;/h2*2-3H2,1H3,(H,4,5,6);(H4,2,3,4);1H2.
What are the key properties of propyl hydrogen sulfate;sulfane;urea?
propyl hydrogen sulfate;sulfane;urea has a molecular weight of 374.46 g/mol, XLogP of -0.43, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl hydrogen sulfate;sulfane;urea is sourced from PubChem (CID 174898459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).