(triphenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(triphenyl-λ4-sulfanyl) 2,4,6-tri(propan-2-yl)benzenesulfonate

C61H68O7S4 — CID 140552174

IUPAC(triphenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(triphenyl-λ4-sulfanyl) 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)OS(c2ccccc2)(c2ccccc2)c2ccccc2)c(C(C)C)c1.CC1(C)C2CCC1(CS(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C2
InChIInChI=1S/C33H38O3S2.C28H30O4S2/c1-24(2)27-22-31(25(3)4)33(32(23-27)26(5)6)38(34,35)36-37(28-16-10-7-11-17-28,29-18-12-8-13-19-29)30-20-14-9-15-21-30;1-27(2)22-18-19-28(27,26(29)20-22)21-33(30,31)32-34(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h7-26H,1-6H3;3-17,22H,18-21H2,1-2H3
InChIKeyMNTYPQPBZNULNX-UHFFFAOYSA-N
MW1041.48 g/mol
LogP16.28
Rot. Bonds16

About (triphenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(triphenyl-λ4-sulfanyl) 2,4,6-tri(propan-2-yl)benzenesulfonate

(triphenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(triphenyl-λ4-sulfanyl) 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 140552174) has the molecular formula C61H68O7S4 and a molecular weight of 1041.48 g/mol. Its IUPAC name is (triphenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(triphenyl-λ4-sulfanyl) 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name(triphenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(triphenyl-λ4-sulfanyl) 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID140552174
Molecular FormulaC61H68O7S4
Molecular Weight1041.48 g/mol
Exact Mass1040.38
IUPAC Name(triphenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(triphenyl-λ4-sulfanyl) 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)OS(c2ccccc2)(c2ccccc2)c2ccccc2)c(C(C)C)c1.CC1(C)C2CCC1(CS(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C2
InChIInChI=1S/C33H38O3S2.C28H30O4S2/c1-24(2)27-22-31(25(3)4)33(32(23-27)26(5)6)38(34,35)36-37(28-16-10-7-11-17-28,29-18-12-8-13-19-29)30-20-14-9-15-21-30;1-27(2)22-18-19-28(27,26(29)20-22)21-33(30,31)32-34(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h7-26H,1-6H3;3-17,22H,18-21H2,1-2H3
InChIKeyMNTYPQPBZNULNX-UHFFFAOYSA-N
XLogP16.28
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.48
LogP ≤ 516.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (triphenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(triphenyl-λ4-sulfanyl) 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of (triphenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(triphenyl-λ4-sulfanyl) 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 140552174) is (triphenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(triphenyl-λ4-sulfanyl) 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for (triphenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(triphenyl-λ4-sulfanyl) 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for (triphenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(triphenyl-λ4-sulfanyl) 2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)OS(c2ccccc2)(c2ccccc2)c2ccccc2)c(C(C)C)c1.CC1(C)C2CCC1(CS(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C2.
What is the InChIKey of (triphenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(triphenyl-λ4-sulfanyl) 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is MNTYPQPBZNULNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O3S2.C28H30O4S2/c1-24(2)27-22-31(25(3)4)33(32(23-27)26(5)6)38(34,35)36-37(28-16-10-7-11-17-28,29-18-12-8-13-19-29)30-20-14-9-15-21-30;1-27(2)22-18-19-28(27,26(29)20-22)21-33(30,31)32-34(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h7-26H,1-6H3;3-17,22H,18-21H2,1-2H3.
What are the key properties of (triphenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(triphenyl-λ4-sulfanyl) 2,4,6-tri(propan-2-yl)benzenesulfonate?
(triphenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(triphenyl-λ4-sulfanyl) 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 1041.48 g/mol, XLogP of 16.28, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (triphenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(triphenyl-λ4-sulfanyl) 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 140552174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).