5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate

C16H15ClO3S — CID 110504269

IUPAC5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CCCC2)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO3S/c17-14-6-9-16(10-7-14)21(18,19)20-15-8-5-12-3-1-2-4-13(12)11-15/h5-11H,1-4H2
InChIKeyCPZROVYPFYWNSG-UHFFFAOYSA-N
MW322.81 g/mol
LogP3.99
Rot. Bonds3

About 5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate

5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate (PubChem CID 110504269) 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 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate
PubChem CID110504269
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Name5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CCCC2)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO3S/c17-14-6-9-16(10-7-14)21(18,19)20-15-8-5-12-3-1-2-4-13(12)11-15/h5-11H,1-4H2
InChIKeyCPZROVYPFYWNSG-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-methylbenzenesulfonate
CID 10494583
5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate
CID 131851340
5,6,7,8-tetrahydronaphthalen-2-yl 2-chlorobenzenesulfonate
CID 110504273
2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 18096724
2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate
CID 46799810
3-[(4-chlorophenyl)methoxy]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidine
CID 53008544
(2-methyl-1,3-benzoxazol-6-yl) 4-chlorobenzenesulfonate
CID 110504429
(4-chlorophenyl) 3,4-diaminobenzenesulfonate
CID 23347917
[4-(1,3-dithiolan-2-yl)phenyl] 4-chlorobenzenesulfonate
CID 5011862
2,3-dihydro-1H-inden-5-yl 5-methylthiophene-2-sulfonate
CID 47109815
5,6,7,8-tetrahydronaphthalene-2-sulfonyl fluoride
CID 82284501
1-(4-chlorophenyl)-2-(2,3-dihydro-1H-inden-5-yloxy)ethanone
CID 43411846

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate?
The IUPAC name of 5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate (CID 110504269) is 5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate.
What is the SMILES notation for 5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate?
The canonical SMILES for 5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate is O=S(=O)(Oc1ccc2c(c1)CCCC2)c1ccc(Cl)cc1.
What is the InChIKey of 5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate?
The InChIKey is CPZROVYPFYWNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3S/c17-14-6-9-16(10-7-14)21(18,19)20-15-8-5-12-3-1-2-4-13(12)11-15/h5-11H,1-4H2.
What are the key properties of 5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate?
5,6,7,8-tetrahydronaphthalen-2-yl 4-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 4-chlorobenzenesulfonate is sourced from PubChem (CID 110504269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).