methanidyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate

C31H37F4O4S- — CID 163517547

IUPACmethanidyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate
SMILES[CH2-]OS(=O)(=O)c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F
InChIInChI=1S/C31H37F4O4S/c1-38-40(36,37)31-27(34)25(32)30(26(33)28(31)35)39-29-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(29)21-15-9-4-10-16-21/h17-21H,1-16H2/q-1
InChIKeyDIANMCUDIJUDPW-UHFFFAOYSA-N
MW581.69 g/mol
LogP9.68
Rot. Bonds7

About methanidyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate

methanidyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate (PubChem CID 163517547) has the molecular formula C31H37F4O4S- and a molecular weight of 581.69 g/mol. Its IUPAC name is methanidyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate.

Molecular Properties

Compound Namemethanidyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate
PubChem CID163517547
Molecular FormulaC31H37F4O4S-
Molecular Weight581.69 g/mol
Exact Mass581.24
IUPAC Namemethanidyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate
SMILES[CH2-]OS(=O)(=O)c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F
InChIInChI=1S/C31H37F4O4S/c1-38-40(36,37)31-27(34)25(32)30(26(33)28(31)35)39-29-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(29)21-15-9-4-10-16-21/h17-21H,1-16H2/q-1
InChIKeyDIANMCUDIJUDPW-UHFFFAOYSA-N
XLogP9.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)phenyl]sulfonyloxidanium
CID 140868248
2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylphenoxy)benzenesulfonic acid
CID 176604292
2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
CID 176605048
1,3,5-tricyclohexyl-2-methylbenzene;(2,4,6-tricyclohexylphenyl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate;triphenylsulfanium;tris(4-fluorophenyl)sulfanium
CID 165070068
1,3,5-tricyclohexyl-2-methoxybenzene
CID 123898644
2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid
CID 176604931
1,3,5-tricyclohexyl-2-methylperoxybenzene
CID 145144196
2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate
CID 58341661
2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
CID 176603049
2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenoxy]benzenesulfonate
CID 176603985
CID 91016004
CID 91016004
(2,4,6-tricyclohexylphenyl) difluoro-[[hydroxy-methyl-oxo-(trifluoromethyl)-λ6-sulfanyl]sulfamoyl]methanesulfonate
CID 162594559

Frequently Asked Questions

What is the IUPAC name of methanidyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate?
The IUPAC name of methanidyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate (CID 163517547) is methanidyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate.
What is the SMILES notation for methanidyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate?
The canonical SMILES for methanidyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate is [CH2-]OS(=O)(=O)c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F.
What is the InChIKey of methanidyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate?
The InChIKey is DIANMCUDIJUDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F4O4S/c1-38-40(36,37)31-27(34)25(32)30(26(33)28(31)35)39-29-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(29)21-15-9-4-10-16-21/h17-21H,1-16H2/q-1.
What are the key properties of methanidyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate?
methanidyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate has a molecular weight of 581.69 g/mol, XLogP of 9.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanidyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate is sourced from PubChem (CID 163517547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).