5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene

C20H32O2S — CID 59545922

IUPAC5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)S(=O)(=O)CCCCCCCc1cccc2c1CCCC2
InChIInChI=1S/C20H32O2S/c1-17(2)23(21,22)16-9-5-3-4-6-11-18-13-10-14-19-12-7-8-15-20(18)19/h10,13-14,17H,3-9,11-12,15-16H2,1-2H3
InChIKeyXOVMQSKMIAOXBQ-UHFFFAOYSA-N
MW336.54 g/mol
LogP4.88
Rot. Bonds9

About 5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene

5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 59545922) has the molecular formula C20H32O2S and a molecular weight of 336.54 g/mol. Its IUPAC name is 5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID59545922
Molecular FormulaC20H32O2S
Molecular Weight336.54 g/mol
Exact Mass336.21
IUPAC Name5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)S(=O)(=O)CCCCCCCc1cccc2c1CCCC2
InChIInChI=1S/C20H32O2S/c1-17(2)23(21,22)16-9-5-3-4-6-11-18-13-10-14-19-12-7-8-15-20(18)19/h10,13-14,17H,3-9,11-12,15-16H2,1-2H3
InChIKeyXOVMQSKMIAOXBQ-UHFFFAOYSA-N
XLogP4.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Etarotene
CID 6435463
2-naphthalen-1-yl-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 91167010
Sulfone, benzyl dodecyl
CID 3052393
1-Tetradecanesulfonic acid, (dimethylphenyl)-
CID 138401187
1-Hexadecanesulfonic acid, (dimethylphenyl)-
CID 138401277
(2,6-dimethylphenyl)methanesulfonyl Chloride
CID 11218255
1,3-Dihydronaphtho[2,3-c]thiophene 2,2-dioxide
CID 1236726
9-(Ethenylsulfonylmethyl)anthracene
CID 168290216
3-(1-Naphthyl)-1-propanesulfonic acid
CID 407193
Naphthalen-1-ylmethanesulfonyl chloride
CID 16774633
Benzyl octyl sulfone
CID 4216496
2-(1-Naphthyl)ethanesulfonyl Chloride
CID 21901305

Frequently Asked Questions

What is the IUPAC name of 5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene (CID 59545922) is 5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene is CC(C)S(=O)(=O)CCCCCCCc1cccc2c1CCCC2.
What is the InChIKey of 5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is XOVMQSKMIAOXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2S/c1-17(2)23(21,22)16-9-5-3-4-6-11-18-13-10-14-19-12-7-8-15-20(18)19/h10,13-14,17H,3-9,11-12,15-16H2,1-2H3.
What are the key properties of 5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene?
5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 336.54 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 59545922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).