phenyl(sulfanyl)methanol;phosphorous acid

C21H27O6PS3 — CID 173449716

IUPACphenyl(sulfanyl)methanol;phosphorous acid
SMILESOC(S)c1ccccc1.OC(S)c1ccccc1.OC(S)c1ccccc1.OP(O)O
InChIInChI=1S/3C7H8OS.H3O3P/c3*8-7(9)6-4-2-1-3-5-6;1-4(2)3/h3*1-5,7-9H;1-3H
InChIKeyDNTWYJPEXIYAKD-UHFFFAOYSA-N
MW502.62 g/mol
LogP4.01
Rot. Bonds3

About phenyl(sulfanyl)methanol;phosphorous acid

phenyl(sulfanyl)methanol;phosphorous acid (PubChem CID 173449716) has the molecular formula C21H27O6PS3 and a molecular weight of 502.62 g/mol. Its IUPAC name is phenyl(sulfanyl)methanol;phosphorous acid.

Molecular Properties

Compound Namephenyl(sulfanyl)methanol;phosphorous acid
PubChem CID173449716
Molecular FormulaC21H27O6PS3
Molecular Weight502.62 g/mol
Exact Mass502.07
IUPAC Namephenyl(sulfanyl)methanol;phosphorous acid
SMILESOC(S)c1ccccc1.OC(S)c1ccccc1.OC(S)c1ccccc1.OP(O)O
InChIInChI=1S/3C7H8OS.H3O3P/c3*8-7(9)6-4-2-1-3-5-6;1-4(2)3/h3*1-5,7-9H;1-3H
InChIKeyDNTWYJPEXIYAKD-UHFFFAOYSA-N
XLogP4.01
TPSA121.38 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 54.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,2-diphenylethane-1,2-diol
CID 159073808
phenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol
CID 10403885
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
3-phenyl-3-sulfanylpropane-1,1-diol
CID 145478594
1,1'-biphenyl;phosphorous acid
CID 66989787
[amino(phenyl)methyl]phosphonous acid
CID 11975873
(1S)-1-phenylethanol
CID 157125626
benzene;2-phenylethane-1,1,2-triol
CID 174439943
benzhydryl 2,2-dihydroxyacetate
CID 11076121
anilino(phenyl)methanethiol
CID 130255303
2-phenyl-2-sulfanylacetamide
CID 19419425
phenol;phosphorous acid
CID 18428802

Frequently Asked Questions

What is the IUPAC name of phenyl(sulfanyl)methanol;phosphorous acid?
The IUPAC name of phenyl(sulfanyl)methanol;phosphorous acid (CID 173449716) is phenyl(sulfanyl)methanol;phosphorous acid.
What is the SMILES notation for phenyl(sulfanyl)methanol;phosphorous acid?
The canonical SMILES for phenyl(sulfanyl)methanol;phosphorous acid is OC(S)c1ccccc1.OC(S)c1ccccc1.OC(S)c1ccccc1.OP(O)O.
What is the InChIKey of phenyl(sulfanyl)methanol;phosphorous acid?
The InChIKey is DNTWYJPEXIYAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H8OS.H3O3P/c3*8-7(9)6-4-2-1-3-5-6;1-4(2)3/h3*1-5,7-9H;1-3H.
What are the key properties of phenyl(sulfanyl)methanol;phosphorous acid?
phenyl(sulfanyl)methanol;phosphorous acid has a molecular weight of 502.62 g/mol, XLogP of 4.01, 3 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(sulfanyl)methanol;phosphorous acid is sourced from PubChem (CID 173449716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).