(6-hydroxy-7-methyloct-4-ynyl) 4-methylbenzenesulfonate

C16H22O4S — CID 15890275

IUPAC(6-hydroxy-7-methyloct-4-ynyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC#CC(O)C(C)C)cc1
InChIInChI=1S/C16H22O4S/c1-13(2)16(17)7-5-4-6-12-20-21(18,19)15-10-8-14(3)9-11-15/h8-11,13,16-17H,4,6,12H2,1-3H3
InChIKeyRPWMDYKYXFSHOE-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.50
Rot. Bonds6

About (6-hydroxy-7-methyloct-4-ynyl) 4-methylbenzenesulfonate

(6-hydroxy-7-methyloct-4-ynyl) 4-methylbenzenesulfonate (PubChem CID 15890275) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is (6-hydroxy-7-methyloct-4-ynyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6-hydroxy-7-methyloct-4-ynyl) 4-methylbenzenesulfonate
PubChem CID15890275
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Name(6-hydroxy-7-methyloct-4-ynyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC#CC(O)C(C)C)cc1
InChIInChI=1S/C16H22O4S/c1-13(2)16(17)7-5-4-6-12-20-21(18,19)15-10-8-14(3)9-11-15/h8-11,13,16-17H,4,6,12H2,1-3H3
InChIKeyRPWMDYKYXFSHOE-UHFFFAOYSA-N
XLogP2.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
CID 129395526
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
methyl 7-(4-methylphenyl)sulfonyloxyhept-2-ynoate
CID 122647666
4-aminopentyl 4-methylbenzenesulfonate
CID 139903943
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
oct-7-ynyl 4-methylbenzenesulfonate
CID 10779145
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
CID 59014857
CID 59014857
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate
CID 13204855
[(3R)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379051

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-7-methyloct-4-ynyl) 4-methylbenzenesulfonate?
The IUPAC name of (6-hydroxy-7-methyloct-4-ynyl) 4-methylbenzenesulfonate (CID 15890275) is (6-hydroxy-7-methyloct-4-ynyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (6-hydroxy-7-methyloct-4-ynyl) 4-methylbenzenesulfonate?
The canonical SMILES for (6-hydroxy-7-methyloct-4-ynyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCC#CC(O)C(C)C)cc1.
What is the InChIKey of (6-hydroxy-7-methyloct-4-ynyl) 4-methylbenzenesulfonate?
The InChIKey is RPWMDYKYXFSHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-13(2)16(17)7-5-4-6-12-20-21(18,19)15-10-8-14(3)9-11-15/h8-11,13,16-17H,4,6,12H2,1-3H3.
What are the key properties of (6-hydroxy-7-methyloct-4-ynyl) 4-methylbenzenesulfonate?
(6-hydroxy-7-methyloct-4-ynyl) 4-methylbenzenesulfonate has a molecular weight of 310.42 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-7-methyloct-4-ynyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 15890275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).