[4-[4-(4-tert-butylphenyl)butylsulfanyloxysulfonyl]-3,3,4,4-tetrafluorobutyl] adamantane-1-carboxylate

C29H40F4O5S2 — CID 118253797

IUPAC[4-[4-(4-tert-butylphenyl)butylsulfanyloxysulfonyl]-3,3,4,4-tetrafluorobutyl] adamantane-1-carboxylate
SMILESCC(C)(C)c1ccc(CCCCSOS(=O)(=O)C(F)(F)C(F)(F)CCOC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C29H40F4O5S2/c1-26(2,3)24-9-7-20(8-10-24)6-4-5-13-39-38-40(35,36)29(32,33)28(30,31)11-12-37-25(34)27-17-21-14-22(18-27)16-23(15-21)19-27/h7-10,21-23H,4-6,11-19H2,1-3H3
InChIKeyWLAPHKDMSHMIAU-UHFFFAOYSA-N
MW608.76 g/mol
LogP7.68
Rot. Bonds13

About [4-[4-(4-tert-butylphenyl)butylsulfanyloxysulfonyl]-3,3,4,4-tetrafluorobutyl] adamantane-1-carboxylate

[4-[4-(4-tert-butylphenyl)butylsulfanyloxysulfonyl]-3,3,4,4-tetrafluorobutyl] adamantane-1-carboxylate (PubChem CID 118253797) has the molecular formula C29H40F4O5S2 and a molecular weight of 608.76 g/mol. Its IUPAC name is [4-[4-(4-tert-butylphenyl)butylsulfanyloxysulfonyl]-3,3,4,4-tetrafluorobutyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[4-[4-(4-tert-butylphenyl)butylsulfanyloxysulfonyl]-3,3,4,4-tetrafluorobutyl] adamantane-1-carboxylate
PubChem CID118253797
Molecular FormulaC29H40F4O5S2
Molecular Weight608.76 g/mol
Exact Mass608.23
IUPAC Name[4-[4-(4-tert-butylphenyl)butylsulfanyloxysulfonyl]-3,3,4,4-tetrafluorobutyl] adamantane-1-carboxylate
SMILESCC(C)(C)c1ccc(CCCCSOS(=O)(=O)C(F)(F)C(F)(F)CCOC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C29H40F4O5S2/c1-26(2,3)24-9-7-20(8-10-24)6-4-5-13-39-38-40(35,36)29(32,33)28(30,31)11-12-37-25(34)27-17-21-14-22(18-27)16-23(15-21)19-27/h7-10,21-23H,4-6,11-19H2,1-3H3
InChIKeyWLAPHKDMSHMIAU-UHFFFAOYSA-N
XLogP7.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.76
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-tert-butylphenyl)butylsulfanyloxysulfonyl]-3,3,4,4-tetrafluorobutyl] adamantane-1-carboxylate?
The IUPAC name of [4-[4-(4-tert-butylphenyl)butylsulfanyloxysulfonyl]-3,3,4,4-tetrafluorobutyl] adamantane-1-carboxylate (CID 118253797) is [4-[4-(4-tert-butylphenyl)butylsulfanyloxysulfonyl]-3,3,4,4-tetrafluorobutyl] adamantane-1-carboxylate.
What is the SMILES notation for [4-[4-(4-tert-butylphenyl)butylsulfanyloxysulfonyl]-3,3,4,4-tetrafluorobutyl] adamantane-1-carboxylate?
The canonical SMILES for [4-[4-(4-tert-butylphenyl)butylsulfanyloxysulfonyl]-3,3,4,4-tetrafluorobutyl] adamantane-1-carboxylate is CC(C)(C)c1ccc(CCCCSOS(=O)(=O)C(F)(F)C(F)(F)CCOC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [4-[4-(4-tert-butylphenyl)butylsulfanyloxysulfonyl]-3,3,4,4-tetrafluorobutyl] adamantane-1-carboxylate?
The InChIKey is WLAPHKDMSHMIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F4O5S2/c1-26(2,3)24-9-7-20(8-10-24)6-4-5-13-39-38-40(35,36)29(32,33)28(30,31)11-12-37-25(34)27-17-21-14-22(18-27)16-23(15-21)19-27/h7-10,21-23H,4-6,11-19H2,1-3H3.
What are the key properties of [4-[4-(4-tert-butylphenyl)butylsulfanyloxysulfonyl]-3,3,4,4-tetrafluorobutyl] adamantane-1-carboxylate?
[4-[4-(4-tert-butylphenyl)butylsulfanyloxysulfonyl]-3,3,4,4-tetrafluorobutyl] adamantane-1-carboxylate has a molecular weight of 608.76 g/mol, XLogP of 7.68, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-tert-butylphenyl)butylsulfanyloxysulfonyl]-3,3,4,4-tetrafluorobutyl] adamantane-1-carboxylate is sourced from PubChem (CID 118253797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).