2-(3-methylphenyl)sulfonylethyl phosphono hydrogen phosphate

C9H14O9P2S — CID 139571018

IUPAC2-(3-methylphenyl)sulfonylethyl phosphono hydrogen phosphate
SMILESCc1cccc(S(=O)(=O)CCOP(=O)(O)OP(=O)(O)O)c1
InChIInChI=1S/C9H14O9P2S/c1-8-3-2-4-9(7-8)21(15,16)6-5-17-20(13,14)18-19(10,11)12/h2-4,7H,5-6H2,1H3,(H,13,14)(H2,10,11,12)
InChIKeyGJHNNFMBHNSQJK-UHFFFAOYSA-N
MW360.22 g/mol
LogP1.00
Rot. Bonds7

About 2-(3-methylphenyl)sulfonylethyl phosphono hydrogen phosphate

2-(3-methylphenyl)sulfonylethyl phosphono hydrogen phosphate (PubChem CID 139571018) has the molecular formula C9H14O9P2S and a molecular weight of 360.22 g/mol. Its IUPAC name is 2-(3-methylphenyl)sulfonylethyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name2-(3-methylphenyl)sulfonylethyl phosphono hydrogen phosphate
PubChem CID139571018
Molecular FormulaC9H14O9P2S
Molecular Weight360.22 g/mol
Exact Mass359.98
IUPAC Name2-(3-methylphenyl)sulfonylethyl phosphono hydrogen phosphate
SMILESCc1cccc(S(=O)(=O)CCOP(=O)(O)OP(=O)(O)O)c1
InChIInChI=1S/C9H14O9P2S/c1-8-3-2-4-9(7-8)21(15,16)6-5-17-20(13,14)18-19(10,11)12/h2-4,7H,5-6H2,1H3,(H,13,14)(H2,10,11,12)
InChIKeyGJHNNFMBHNSQJK-UHFFFAOYSA-N
XLogP1.00
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyethylsulfonyl)-3-methylbenzene
CID 91509365
1-(2-azidoethylsulfonyl)-3-methylbenzene
CID 55138777
1-(3-chloropropylsulfonyl)-3-methylbenzene
CID 21272204
2-[3-(3-oxobutanoylamino)phenyl]sulfonylethyl dihydrogen phosphate
CID 88793470
2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid
CID 79456829
2-(6-aminonaphthalen-2-yl)sulfonylethyl dihydrogen phosphate
CID 70631710
2-hydroxy-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid
CID 19106015
1-(2,2-dimethoxyethylsulfonyl)-3-methylbenzene
CID 66222400
1-(4-methylphenyl)-2-(3-methylphenyl)sulfonylethanol
CID 106585286
1-methyl-3-prop-2-ynylsulfonylbenzene
CID 82368810
3-(3-methylphenyl)sulfonyl-N-propan-2-ylpropan-1-amine
CID 64675077
4-[(3-methylphenyl)sulfonylmethyl]phenol
CID 166449787

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)sulfonylethyl phosphono hydrogen phosphate?
The IUPAC name of 2-(3-methylphenyl)sulfonylethyl phosphono hydrogen phosphate (CID 139571018) is 2-(3-methylphenyl)sulfonylethyl phosphono hydrogen phosphate.
What is the SMILES notation for 2-(3-methylphenyl)sulfonylethyl phosphono hydrogen phosphate?
The canonical SMILES for 2-(3-methylphenyl)sulfonylethyl phosphono hydrogen phosphate is Cc1cccc(S(=O)(=O)CCOP(=O)(O)OP(=O)(O)O)c1.
What is the InChIKey of 2-(3-methylphenyl)sulfonylethyl phosphono hydrogen phosphate?
The InChIKey is GJHNNFMBHNSQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O9P2S/c1-8-3-2-4-9(7-8)21(15,16)6-5-17-20(13,14)18-19(10,11)12/h2-4,7H,5-6H2,1H3,(H,13,14)(H2,10,11,12).
What are the key properties of 2-(3-methylphenyl)sulfonylethyl phosphono hydrogen phosphate?
2-(3-methylphenyl)sulfonylethyl phosphono hydrogen phosphate has a molecular weight of 360.22 g/mol, XLogP of 1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)sulfonylethyl phosphono hydrogen phosphate is sourced from PubChem (CID 139571018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).