(S)-N-[(3,5-ditert-butyl-4-methoxyphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide

C47H56NO3PS — CID 172640818

IUPAC(S)-N-[(3,5-ditert-butyl-4-methoxyphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide
SMILESCOc1c(C(C)(C)C)cc(C(N[S@@](=O)C(C)(C)C)c2cccc3c2Oc2c(P(c4ccccc4)c4ccccc4)cccc2C3(C)C)cc1C(C)(C)C
InChIInChI=1S/C47H56NO3PS/c1-44(2,3)37-29-31(30-38(42(37)50-12)45(4,5)6)40(48-53(49)46(7,8)9)34-25-19-26-35-41(34)51-43-36(47(35,10)11)27-20-28-39(43)52(32-21-15-13-16-22-32)33-23-17-14-18-24-33/h13-30,40,48H,1-12H3/t40?,53-/m0/s1
InChIKeyBCSWMDYGGCPTPC-GUODNGECSA-N
MW746.01 g/mol
LogP10.62
Rot. Bonds8

About (S)-N-[(3,5-ditert-butyl-4-methoxyphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide

(S)-N-[(3,5-ditert-butyl-4-methoxyphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 172640818) has the molecular formula C47H56NO3PS and a molecular weight of 746.01 g/mol. Its IUPAC name is (S)-N-[(3,5-ditert-butyl-4-methoxyphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(3,5-ditert-butyl-4-methoxyphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID172640818
Molecular FormulaC47H56NO3PS
Molecular Weight746.01 g/mol
Exact Mass745.37
IUPAC Name(S)-N-[(3,5-ditert-butyl-4-methoxyphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide
SMILESCOc1c(C(C)(C)C)cc(C(N[S@@](=O)C(C)(C)C)c2cccc3c2Oc2c(P(c4ccccc4)c4ccccc4)cccc2C3(C)C)cc1C(C)(C)C
InChIInChI=1S/C47H56NO3PS/c1-44(2,3)37-29-31(30-38(42(37)50-12)45(4,5)6)40(48-53(49)46(7,8)9)34-25-19-26-35-41(34)51-43-36(47(35,10)11)27-20-28-39(43)52(32-21-15-13-16-22-32)33-23-17-14-18-24-33/h13-30,40,48H,1-12H3/t40?,53-/m0/s1
InChIKeyBCSWMDYGGCPTPC-GUODNGECSA-N
XLogP10.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.01
LogP ≤ 510.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-[(R)-(4-tert-butylphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide
CID 155293916
(R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 164887393
(R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 155293982
N-[(S)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-(4-methoxyphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide
CID 162393922
(S)-N-[(R)-(2-diphenylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 166597619
(3-methoxyphenyl)-[5-[(3-methoxyphenyl)-phenylphosphanyl]-9,9-dimethylxanthen-4-yl]-phenylphosphane
CID 138732432
N-[(R)-(2-diphenylphosphanylphenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide
CID 154703010
(R)-N-[(S)-(2-diphenylphosphanylphenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]-2-methylpropane-2-sulfinamide
CID 156620841
N-[(S)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide
CID 155885270
(2-methoxyphenyl)-[5-[(2-methoxyphenyl)-phenylphosphanyl]-9,9-dimethylxanthen-4-yl]-phenylphosphane
CID 154724363
[5-diphenylphosphanyl-2-(methoxymethyl)-9,9-dimethylxanthen-4-yl]-diphenylphosphane
CID 126694706
(R)-N-[1-[2-(3,5-ditert-butyl-4-methoxyphenyl)phenyl]-2-diphenylphosphanylethyl]-2-methylpropane-2-sulfinamide
CID 155887976

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(3,5-ditert-butyl-4-methoxyphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(3,5-ditert-butyl-4-methoxyphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide (CID 172640818) is (S)-N-[(3,5-ditert-butyl-4-methoxyphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(3,5-ditert-butyl-4-methoxyphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(3,5-ditert-butyl-4-methoxyphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide is COc1c(C(C)(C)C)cc(C(N[S@@](=O)C(C)(C)C)c2cccc3c2Oc2c(P(c4ccccc4)c4ccccc4)cccc2C3(C)C)cc1C(C)(C)C.
What is the InChIKey of (S)-N-[(3,5-ditert-butyl-4-methoxyphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is BCSWMDYGGCPTPC-GUODNGECSA-N. The full InChI is InChI=1S/C47H56NO3PS/c1-44(2,3)37-29-31(30-38(42(37)50-12)45(4,5)6)40(48-53(49)46(7,8)9)34-25-19-26-35-41(34)51-43-36(47(35,10)11)27-20-28-39(43)52(32-21-15-13-16-22-32)33-23-17-14-18-24-33/h13-30,40,48H,1-12H3/t40?,53-/m0/s1.
What are the key properties of (S)-N-[(3,5-ditert-butyl-4-methoxyphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(3,5-ditert-butyl-4-methoxyphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 746.01 g/mol, XLogP of 10.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(3,5-ditert-butyl-4-methoxyphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 172640818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).