(3S)-3-tert-butyl-4-[2,6-dimethoxy-3,5-di(propan-2-yl)phenyl]-2H-1,3-benzoxaphosphole;sulfane

C25H37O3PS — CID 138319759

IUPAC(3S)-3-tert-butyl-4-[2,6-dimethoxy-3,5-di(propan-2-yl)phenyl]-2H-1,3-benzoxaphosphole;sulfane
SMILESCOc1c(C(C)C)cc(C(C)C)c(OC)c1-c1cccc2c1[P@](C(C)(C)C)CO2.S
InChIInChI=1S/C25H35O3P.H2S/c1-15(2)18-13-19(16(3)4)23(27-9)21(22(18)26-8)17-11-10-12-20-24(17)29(14-28-20)25(5,6)7;/h10-13,15-16H,14H2,1-9H3;1H2/t29-;/m1./s1
InChIKeyQUXKMKSFMXQWDU-XXIQNXCHSA-N
MW448.61 g/mol
LogP6.99
Rot. Bonds5

About (3S)-3-tert-butyl-4-[2,6-dimethoxy-3,5-di(propan-2-yl)phenyl]-2H-1,3-benzoxaphosphole;sulfane

(3S)-3-tert-butyl-4-[2,6-dimethoxy-3,5-di(propan-2-yl)phenyl]-2H-1,3-benzoxaphosphole;sulfane (PubChem CID 138319759) has the molecular formula C25H37O3PS and a molecular weight of 448.61 g/mol. Its IUPAC name is (3S)-3-tert-butyl-4-[2,6-dimethoxy-3,5-di(propan-2-yl)phenyl]-2H-1,3-benzoxaphosphole;sulfane.

Molecular Properties

Compound Name(3S)-3-tert-butyl-4-[2,6-dimethoxy-3,5-di(propan-2-yl)phenyl]-2H-1,3-benzoxaphosphole;sulfane
PubChem CID138319759
Molecular FormulaC25H37O3PS
Molecular Weight448.61 g/mol
Exact Mass448.22
IUPAC Name(3S)-3-tert-butyl-4-[2,6-dimethoxy-3,5-di(propan-2-yl)phenyl]-2H-1,3-benzoxaphosphole;sulfane
SMILESCOc1c(C(C)C)cc(C(C)C)c(OC)c1-c1cccc2c1[P@](C(C)(C)C)CO2.S
InChIInChI=1S/C25H35O3P.H2S/c1-15(2)18-13-19(16(3)4)23(27-9)21(22(18)26-8)17-11-10-12-20-24(17)29(14-28-20)25(5,6)7;/h10-13,15-16H,14H2,1-9H3;1H2/t29-;/m1./s1
InChIKeyQUXKMKSFMXQWDU-XXIQNXCHSA-N
XLogP6.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-tert-butyl-4-[2,6-dimethoxy-3,5-di(propan-2-yl)phenyl]-2H-1,3-benzoxaphosphole;sulfane?
The IUPAC name of (3S)-3-tert-butyl-4-[2,6-dimethoxy-3,5-di(propan-2-yl)phenyl]-2H-1,3-benzoxaphosphole;sulfane (CID 138319759) is (3S)-3-tert-butyl-4-[2,6-dimethoxy-3,5-di(propan-2-yl)phenyl]-2H-1,3-benzoxaphosphole;sulfane.
What is the SMILES notation for (3S)-3-tert-butyl-4-[2,6-dimethoxy-3,5-di(propan-2-yl)phenyl]-2H-1,3-benzoxaphosphole;sulfane?
The canonical SMILES for (3S)-3-tert-butyl-4-[2,6-dimethoxy-3,5-di(propan-2-yl)phenyl]-2H-1,3-benzoxaphosphole;sulfane is COc1c(C(C)C)cc(C(C)C)c(OC)c1-c1cccc2c1[P@](C(C)(C)C)CO2.S.
What is the InChIKey of (3S)-3-tert-butyl-4-[2,6-dimethoxy-3,5-di(propan-2-yl)phenyl]-2H-1,3-benzoxaphosphole;sulfane?
The InChIKey is QUXKMKSFMXQWDU-XXIQNXCHSA-N. The full InChI is InChI=1S/C25H35O3P.H2S/c1-15(2)18-13-19(16(3)4)23(27-9)21(22(18)26-8)17-11-10-12-20-24(17)29(14-28-20)25(5,6)7;/h10-13,15-16H,14H2,1-9H3;1H2/t29-;/m1./s1.
What are the key properties of (3S)-3-tert-butyl-4-[2,6-dimethoxy-3,5-di(propan-2-yl)phenyl]-2H-1,3-benzoxaphosphole;sulfane?
(3S)-3-tert-butyl-4-[2,6-dimethoxy-3,5-di(propan-2-yl)phenyl]-2H-1,3-benzoxaphosphole;sulfane has a molecular weight of 448.61 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-tert-butyl-4-[2,6-dimethoxy-3,5-di(propan-2-yl)phenyl]-2H-1,3-benzoxaphosphole;sulfane is sourced from PubChem (CID 138319759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).