[(4-chlorophenyl)sulfanyl-phosphono(114C)methyl]phosphonic acid

C7H9ClO6P2S — CID 10663531

IUPAC[(4-chlorophenyl)sulfanyl-phosphono(114C)methyl]phosphonic acid
SMILESO=P(O)(O)[14CH](Sc1ccc(Cl)cc1)P(=O)(O)O
InChIInChI=1S/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)/i7+2
InChIKeyDKJJVAGXPKPDRL-WGGUOBTBSA-N
MW320.60 g/mol
LogP2.07
Rot. Bonds4

About [(4-chlorophenyl)sulfanyl-phosphono(114C)methyl]phosphonic acid

[(4-chlorophenyl)sulfanyl-phosphono(114C)methyl]phosphonic acid (PubChem CID 10663531) has the molecular formula C7H9ClO6P2S and a molecular weight of 320.60 g/mol. Its IUPAC name is [(4-chlorophenyl)sulfanyl-phosphono(114C)methyl]phosphonic acid.

Molecular Properties

Compound Name[(4-chlorophenyl)sulfanyl-phosphono(114C)methyl]phosphonic acid
PubChem CID10663531
Molecular FormulaC7H9ClO6P2S
Molecular Weight320.60 g/mol
Exact Mass319.93
IUPAC Name[(4-chlorophenyl)sulfanyl-phosphono(114C)methyl]phosphonic acid
SMILESO=P(O)(O)[14CH](Sc1ccc(Cl)cc1)P(=O)(O)O
InChIInChI=1S/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)/i7+2
InChIKeyDKJJVAGXPKPDRL-WGGUOBTBSA-N
XLogP2.07
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.60
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[(4-chlorophenyl)sulfanyl]phosphinic acid
CID 11142675
bis[(4-chlorophenyl)sulfanyl]phosphinic acid;hydrochloride
CID 70448717
1,4-dichlorobenzene;phosphoric acid
CID 175035024
(4-chlorophenyl)sulfanylmethylphosphonic acid
CID 86131066
(4-chlorophenyl)sulfanyl acetate
CID 139466888
chlorobenzene;chloro dihydrogen phosphate
CID 67722958
4-chloro-N-[4-(4-chlorophenyl)sulfanylphenyl]benzamide
CID 12734406
1-chloro-4-[ethoxy(ethyl)phosphoryl]sulfanylbenzene
CID 3046596
1-chloro-4-(4-chlorophenyl)sulfinylsulfanylbenzene
CID 12641324
S-[4-(4-chlorophenoxy)phenyl]thiohydroxylamine
CID 143260903
[bromo-(4-chlorophenyl)methyl]phosphonic acid
CID 19909702
methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
CID 15562206

Frequently Asked Questions

What is the IUPAC name of [(4-chlorophenyl)sulfanyl-phosphono(114C)methyl]phosphonic acid?
The IUPAC name of [(4-chlorophenyl)sulfanyl-phosphono(114C)methyl]phosphonic acid (CID 10663531) is [(4-chlorophenyl)sulfanyl-phosphono(114C)methyl]phosphonic acid.
What is the SMILES notation for [(4-chlorophenyl)sulfanyl-phosphono(114C)methyl]phosphonic acid?
The canonical SMILES for [(4-chlorophenyl)sulfanyl-phosphono(114C)methyl]phosphonic acid is O=P(O)(O)[14CH](Sc1ccc(Cl)cc1)P(=O)(O)O.
What is the InChIKey of [(4-chlorophenyl)sulfanyl-phosphono(114C)methyl]phosphonic acid?
The InChIKey is DKJJVAGXPKPDRL-WGGUOBTBSA-N. The full InChI is InChI=1S/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)/i7+2.
What are the key properties of [(4-chlorophenyl)sulfanyl-phosphono(114C)methyl]phosphonic acid?
[(4-chlorophenyl)sulfanyl-phosphono(114C)methyl]phosphonic acid has a molecular weight of 320.60 g/mol, XLogP of 2.07, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)sulfanyl-phosphono(114C)methyl]phosphonic acid is sourced from PubChem (CID 10663531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).