ethane-1,2-diamine;phenyl hydrogen sulfate

C8H14N2O4S — CID 70504124

IUPACethane-1,2-diamine;phenyl hydrogen sulfate
SMILESNCCN.O=S(=O)(O)Oc1ccccc1
InChIInChI=1S/C6H6O4S.C2H8N2/c7-11(8,9)10-6-4-2-1-3-5-6;3-1-2-4/h1-5H,(H,7,8,9);1-4H2
InChIKeyAFOKFCSMJOUKEU-UHFFFAOYSA-N
MW234.28 g/mol
LogP-0.23
Rot. Bonds3

About ethane-1,2-diamine;phenyl hydrogen sulfate

ethane-1,2-diamine;phenyl hydrogen sulfate (PubChem CID 70504124) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is ethane-1,2-diamine;phenyl hydrogen sulfate.

Molecular Properties

Compound Nameethane-1,2-diamine;phenyl hydrogen sulfate
PubChem CID70504124
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Nameethane-1,2-diamine;phenyl hydrogen sulfate
SMILESNCCN.O=S(=O)(O)Oc1ccccc1
InChIInChI=1S/C6H6O4S.C2H8N2/c7-11(8,9)10-6-4-2-1-3-5-6;3-1-2-4/h1-5H,(H,7,8,9);1-4H2
InChIKeyAFOKFCSMJOUKEU-UHFFFAOYSA-N
XLogP-0.23
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-benzylphenyl) hydrogen sulfate
CID 102532776
sodium;hydride;phenyl 2-aminoethanesulfonate
CID 174682158
[4-(2-phenylethenyl)phenyl] hydrogen sulfate
CID 175093290
ethane-1,2-diamine;phenol;sulfuric acid
CID 70504125
ethoxyethane;phenyl hydrogen sulfate;propane-1,2-diol
CID 67300112
diphenyl ethane-1,2-disulfonate
CID 4219954
[4-(2-phenylcyclobutyl)phenyl] hydrogen sulfate
CID 131838290
(3-aminophenyl) hydrogen sulfate;1-ethylsulfonylethane
CID 174344556
(3-chlorophenyl) hydrogen sulfate
CID 69041197
[4-[(Z)-1-(4-aminophenyl)-2-phenylbut-1-enyl]phenyl] hydrogen sulfate
CID 122463848
ethoxyethane;phenoxy hydrogen sulfate
CID 118022944
(3-ethylphenyl) hydrogen sulfate
CID 86290012

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diamine;phenyl hydrogen sulfate?
The IUPAC name of ethane-1,2-diamine;phenyl hydrogen sulfate (CID 70504124) is ethane-1,2-diamine;phenyl hydrogen sulfate.
What is the SMILES notation for ethane-1,2-diamine;phenyl hydrogen sulfate?
The canonical SMILES for ethane-1,2-diamine;phenyl hydrogen sulfate is NCCN.O=S(=O)(O)Oc1ccccc1.
What is the InChIKey of ethane-1,2-diamine;phenyl hydrogen sulfate?
The InChIKey is AFOKFCSMJOUKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4S.C2H8N2/c7-11(8,9)10-6-4-2-1-3-5-6;3-1-2-4/h1-5H,(H,7,8,9);1-4H2.
What are the key properties of ethane-1,2-diamine;phenyl hydrogen sulfate?
ethane-1,2-diamine;phenyl hydrogen sulfate has a molecular weight of 234.28 g/mol, XLogP of -0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diamine;phenyl hydrogen sulfate is sourced from PubChem (CID 70504124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).