5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate

C10H12O4S — CID 131851340

IUPAC5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate
SMILESO=S(=O)(O)Oc1ccc2c(c1)CCCC2
InChIInChI=1S/C10H12O4S/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,11,12,13)
InChIKeyIFHAVNPXWZWVAK-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.75
Rot. Bonds2

About 5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate

5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate (PubChem CID 131851340) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate.

Molecular Properties

Compound Name5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate
PubChem CID131851340
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate
SMILESO=S(=O)(O)Oc1ccc2c(c1)CCCC2
InChIInChI=1S/C10H12O4S/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,11,12,13)
InChIKeyIFHAVNPXWZWVAK-UHFFFAOYSA-N
XLogP1.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.75
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

5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate
CID 110504269
5,6,7,8-tetrahydronaphthalen-2-yl 2-chlorobenzenesulfonate
CID 110504273
trans-(1R,2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)cyclopentan-1-ol
CID 102735479
4-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzoic acid
CID 63513502
3-bicyclo[4.2.0]octa-1(6),2,4-trienyl N,N-dimethylsulfamate;hydrochloride
CID 172857062
bis(2,3-dihydro-1H-inden-5-yloxy)-oxophosphanium
CID 23365116
6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 82076236
2,3-dihydro-1H-inden-5-yl 5-methylthiophene-2-sulfonate
CID 47109815
(7-nitro-9H-fluoren-2-yl) hydrogen sulfate
CID 54049800
2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 18096724
1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate
CID 94274501

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate?
The IUPAC name of 5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate (CID 131851340) is 5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate.
What is the SMILES notation for 5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate?
The canonical SMILES for 5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate is O=S(=O)(O)Oc1ccc2c(c1)CCCC2.
What is the InChIKey of 5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate?
The InChIKey is IFHAVNPXWZWVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,11,12,13).
What are the key properties of 5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate?
5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate has a molecular weight of 228.27 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate is sourced from PubChem (CID 131851340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).