sodium 2-benzo[a]anthracen-7-ylethyl hydrogen sulfate

C20H16NaO4S+ — CID 21125334

IUPACsodium 2-benzo[a]anthracen-7-ylethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCc1c2ccccc2cc2c1ccc1ccccc12.[Na+]
InChIInChI=1S/C20H16O4S.Na/c21-25(22,23)24-12-11-19-17-8-4-2-6-15(17)13-20-16-7-3-1-5-14(16)9-10-18(19)20;/h1-10,13H,11-12H2,(H,21,22,23);/q;+1
InChIKeyJAGVSMXREQNOFK-UHFFFAOYSA-N
MW375.40 g/mol
LogP1.51
Rot. Bonds4

About sodium 2-benzo[a]anthracen-7-ylethyl hydrogen sulfate

sodium 2-benzo[a]anthracen-7-ylethyl hydrogen sulfate (PubChem CID 21125334) has the molecular formula C20H16NaO4S+ and a molecular weight of 375.40 g/mol. Its IUPAC name is sodium 2-benzo[a]anthracen-7-ylethyl hydrogen sulfate.

Molecular Properties

Compound Namesodium 2-benzo[a]anthracen-7-ylethyl hydrogen sulfate
PubChem CID21125334
Molecular FormulaC20H16NaO4S+
Molecular Weight375.40 g/mol
Exact Mass375.07
IUPAC Namesodium 2-benzo[a]anthracen-7-ylethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCc1c2ccccc2cc2c1ccc1ccccc12.[Na+]
InChIInChI=1S/C20H16O4S.Na/c21-25(22,23)24-12-11-19-17-8-4-2-6-15(17)13-20-16-7-3-1-5-14(16)9-10-18(19)20;/h1-10,13H,11-12H2,(H,21,22,23);/q;+1
InChIKeyJAGVSMXREQNOFK-UHFFFAOYSA-N
XLogP1.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethane-1,2-diol;2-naphthalen-1-ylethyl hydrogen sulfate
CID 87696257
10-ethylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 142255982
3,4-dipropylnaphthalene-2-sulfonic acid
CID 101323866
2-anthracen-9-ylethyl prop-2-enoate
CID 18335281
sodium naphthalen-1-ylmethyl hydrogen sulfate
CID 23620056
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
naphtho[1,2-b]phenanthrene
CID 5889
benzo[a]anthracen-7-yl hypobromite
CID 175436074
CID 172685149
CID 172685149
2-amino-6-(2-sulfooxyethyl)-1-sulfosulfonylnaphthalene
CID 88701497
3,4-dihexylnaphthalene-2-sulfonic acid
CID 101319395

Frequently Asked Questions

What is the IUPAC name of sodium 2-benzo[a]anthracen-7-ylethyl hydrogen sulfate?
The IUPAC name of sodium 2-benzo[a]anthracen-7-ylethyl hydrogen sulfate (CID 21125334) is sodium 2-benzo[a]anthracen-7-ylethyl hydrogen sulfate.
What is the SMILES notation for sodium 2-benzo[a]anthracen-7-ylethyl hydrogen sulfate?
The canonical SMILES for sodium 2-benzo[a]anthracen-7-ylethyl hydrogen sulfate is O=S(=O)(O)OCCc1c2ccccc2cc2c1ccc1ccccc12.[Na+].
What is the InChIKey of sodium 2-benzo[a]anthracen-7-ylethyl hydrogen sulfate?
The InChIKey is JAGVSMXREQNOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4S.Na/c21-25(22,23)24-12-11-19-17-8-4-2-6-15(17)13-20-16-7-3-1-5-14(16)9-10-18(19)20;/h1-10,13H,11-12H2,(H,21,22,23);/q;+1.
What are the key properties of sodium 2-benzo[a]anthracen-7-ylethyl hydrogen sulfate?
sodium 2-benzo[a]anthracen-7-ylethyl hydrogen sulfate has a molecular weight of 375.40 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-benzo[a]anthracen-7-ylethyl hydrogen sulfate is sourced from PubChem (CID 21125334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).