5,6,7,8-tetrahydronaphthalen-2-yl 2-chlorobenzenesulfonate

C16H15ClO3S — CID 110504273

IUPAC5,6,7,8-tetrahydronaphthalen-2-yl 2-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CCCC2)c1ccccc1Cl
InChIInChI=1S/C16H15ClO3S/c17-15-7-3-4-8-16(15)21(18,19)20-14-10-9-12-5-1-2-6-13(12)11-14/h3-4,7-11H,1-2,5-6H2
InChIKeyLDPWHMLBWBMQNJ-UHFFFAOYSA-N
MW322.81 g/mol
LogP3.99
Rot. Bonds3

About 5,6,7,8-tetrahydronaphthalen-2-yl 2-chlorobenzenesulfonate

5,6,7,8-tetrahydronaphthalen-2-yl 2-chlorobenzenesulfonate (PubChem CID 110504273) has the molecular formula C16H15ClO3S and a molecular weight of 322.81 g/mol. Its IUPAC name is 5,6,7,8-tetrahydronaphthalen-2-yl 2-chlorobenzenesulfonate.

Molecular Properties

Compound Name5,6,7,8-tetrahydronaphthalen-2-yl 2-chlorobenzenesulfonate
PubChem CID110504273
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Name5,6,7,8-tetrahydronaphthalen-2-yl 2-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CCCC2)c1ccccc1Cl
InChIInChI=1S/C16H15ClO3S/c17-15-7-3-4-8-16(15)21(18,19)20-14-10-9-12-5-1-2-6-13(12)11-14/h3-4,7-11H,1-2,5-6H2
InChIKeyLDPWHMLBWBMQNJ-UHFFFAOYSA-N
XLogP3.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate
CID 110504269
(3,4-difluorophenyl) 2-chlorobenzenesulfonate
CID 26943968
2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate
CID 46799810
5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate
CID 131851340
1-(2-chlorophenyl)sulfonyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 26945246
5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
(3-propan-2-ylphenyl) 2-chlorobenzenesulfonate
CID 26946831
2,3-dihydro-1H-inden-5-yl 4,5-dimethoxy-2-methylbenzenesulfonate
CID 46595798
methyl 2-[4-(2-chlorophenyl)sulfonyloxyphenyl]acetate
CID 7937647
(3-hydroxyphenyl) 2,3-dichlorobenzenesulfonate
CID 10870880
1,2-dichlorobenzene;6-methyl-1,2,3,4-tetrahydronaphthalene
CID 143596446
2,3-dihydro-1H-inden-5-yl 5-methylthiophene-2-sulfonate
CID 47109815

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydronaphthalen-2-yl 2-chlorobenzenesulfonate?
The IUPAC name of 5,6,7,8-tetrahydronaphthalen-2-yl 2-chlorobenzenesulfonate (CID 110504273) is 5,6,7,8-tetrahydronaphthalen-2-yl 2-chlorobenzenesulfonate.
What is the SMILES notation for 5,6,7,8-tetrahydronaphthalen-2-yl 2-chlorobenzenesulfonate?
The canonical SMILES for 5,6,7,8-tetrahydronaphthalen-2-yl 2-chlorobenzenesulfonate is O=S(=O)(Oc1ccc2c(c1)CCCC2)c1ccccc1Cl.
What is the InChIKey of 5,6,7,8-tetrahydronaphthalen-2-yl 2-chlorobenzenesulfonate?
The InChIKey is LDPWHMLBWBMQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3S/c17-15-7-3-4-8-16(15)21(18,19)20-14-10-9-12-5-1-2-6-13(12)11-14/h3-4,7-11H,1-2,5-6H2.
What are the key properties of 5,6,7,8-tetrahydronaphthalen-2-yl 2-chlorobenzenesulfonate?
5,6,7,8-tetrahydronaphthalen-2-yl 2-chlorobenzenesulfonate has a molecular weight of 322.81 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydronaphthalen-2-yl 2-chlorobenzenesulfonate is sourced from PubChem (CID 110504273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).