hexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate

C20H27O5PS — CID 170359256

IUPAChexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate
SMILESCCCCCCPOS(=O)(=O)c1ccc(OC)c(-c2ccccc2)c1OC
InChIInChI=1S/C20H27O5PS/c1-4-5-6-10-15-26-25-27(21,22)18-14-13-17(23-2)19(20(18)24-3)16-11-8-7-9-12-16/h7-9,11-14,26H,4-6,10,15H2,1-3H3
InChIKeyLPNXCCWVVAGKSQ-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.25
Rot. Bonds11

About hexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate

hexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate (PubChem CID 170359256) has the molecular formula C20H27O5PS and a molecular weight of 410.47 g/mol. Its IUPAC name is hexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate.

Molecular Properties

Compound Namehexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate
PubChem CID170359256
Molecular FormulaC20H27O5PS
Molecular Weight410.47 g/mol
Exact Mass410.13
IUPAC Namehexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate
SMILESCCCCCCPOS(=O)(=O)c1ccc(OC)c(-c2ccccc2)c1OC
InChIInChI=1S/C20H27O5PS/c1-4-5-6-10-15-26-25-27(21,22)18-14-13-17(23-2)19(20(18)24-3)16-11-8-7-9-12-16/h7-9,11-14,26H,4-6,10,15H2,1-3H3
InChIKeyLPNXCCWVVAGKSQ-UHFFFAOYSA-N
XLogP5.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dimethoxy-3-phenylphenyl)-hexylphosphane
CID 67542071
dicyclohexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate
CID 88920864
2,4-dimethoxy-3-phenylaniline
CID 165495221
(2,4-dimethoxy-3-phenylphenyl)phosphonic acid
CID 174858639
1,1'-biphenyl;hexadecane
CID 173308514
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 157196428
CID 157196428
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
nonyl(phenyl)phosphane
CID 69424973
hexadecyl(phenyl)phosphane
CID 23361411

Frequently Asked Questions

What is the IUPAC name of hexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate?
The IUPAC name of hexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate (CID 170359256) is hexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate.
What is the SMILES notation for hexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate?
The canonical SMILES for hexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate is CCCCCCPOS(=O)(=O)c1ccc(OC)c(-c2ccccc2)c1OC.
What is the InChIKey of hexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate?
The InChIKey is LPNXCCWVVAGKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27O5PS/c1-4-5-6-10-15-26-25-27(21,22)18-14-13-17(23-2)19(20(18)24-3)16-11-8-7-9-12-16/h7-9,11-14,26H,4-6,10,15H2,1-3H3.
What are the key properties of hexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate?
hexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate has a molecular weight of 410.47 g/mol, XLogP of 5.25, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate is sourced from PubChem (CID 170359256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).