(3-ethylphenyl) hydrogen sulfate

C8H10O4S — CID 86290012

IUPAC(3-ethylphenyl) hydrogen sulfate
SMILESCCc1cccc(OS(=O)(=O)O)c1
InChIInChI=1S/C8H10O4S/c1-2-7-4-3-5-8(6-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)
InChIKeyDMIBREBMNWKSQY-UHFFFAOYSA-N
MW202.23 g/mol
LogP1.43
Rot. Bonds3

About (3-ethylphenyl) hydrogen sulfate

(3-ethylphenyl) hydrogen sulfate (PubChem CID 86290012) has the molecular formula C8H10O4S and a molecular weight of 202.23 g/mol. Its IUPAC name is (3-ethylphenyl) hydrogen sulfate.

Molecular Properties

Compound Name(3-ethylphenyl) hydrogen sulfate
PubChem CID86290012
Molecular FormulaC8H10O4S
Molecular Weight202.23 g/mol
Exact Mass202.03
IUPAC Name(3-ethylphenyl) hydrogen sulfate
SMILESCCc1cccc(OS(=O)(=O)O)c1
InChIInChI=1S/C8H10O4S/c1-2-7-4-3-5-8(6-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)
InChIKeyDMIBREBMNWKSQY-UHFFFAOYSA-N
XLogP1.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481
3-(3-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 88914802
(3-aminophenyl) hydrogen sulfate;1-ethylsulfonylethane
CID 174344556
(4-ethylphenyl) hydrogen sulfate;hydrate
CID 141479577
(3-chlorophenyl) hydrogen sulfate
CID 69041197
1-ethyl-3-methoxybenzene;hydrofluoride
CID 174493623
(3-ethylphenyl) hypoiodite
CID 71211599
1-ethyl-3-methanidyloxybenzene;yttrium
CID 59798330
1-(3-ethylphenoxy)ethanol
CID 66709778
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
2-(3-ethylphenoxy)-4-methylbenzoic acid
CID 63513493
2-(3-ethylphenoxy)benzoyl bromide
CID 139662785

Frequently Asked Questions

What is the IUPAC name of (3-ethylphenyl) hydrogen sulfate?
The IUPAC name of (3-ethylphenyl) hydrogen sulfate (CID 86290012) is (3-ethylphenyl) hydrogen sulfate.
What is the SMILES notation for (3-ethylphenyl) hydrogen sulfate?
The canonical SMILES for (3-ethylphenyl) hydrogen sulfate is CCc1cccc(OS(=O)(=O)O)c1.
What is the InChIKey of (3-ethylphenyl) hydrogen sulfate?
The InChIKey is DMIBREBMNWKSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S/c1-2-7-4-3-5-8(6-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11).
What are the key properties of (3-ethylphenyl) hydrogen sulfate?
(3-ethylphenyl) hydrogen sulfate has a molecular weight of 202.23 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylphenyl) hydrogen sulfate is sourced from PubChem (CID 86290012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).