[[[(4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]sulfonylamino]-phosphonomethyl]phosphonic acid

C10H17NO8P2S — CID 123584997

IUPAC[[[(4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]sulfonylamino]-phosphonomethyl]phosphonic acid
SMILESC=C=C/C(C)=C\C=C(C)S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H17NO8P2S/c1-4-5-8(2)6-7-9(3)22(18,19)11-10(20(12,13)14)21(15,16)17/h5-7,10-11H,1H2,2-3H3,(H2,12,13,14)(H2,15,16,17)/b8-6-,9-7?
InChIKeyGVSMWJKHONZACL-VFUVOHNVSA-N
MW373.26 g/mol
LogP0.74
Rot. Bonds7

About [[[(4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]sulfonylamino]-phosphonomethyl]phosphonic acid

[[[(4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]sulfonylamino]-phosphonomethyl]phosphonic acid (PubChem CID 123584997) has the molecular formula C10H17NO8P2S and a molecular weight of 373.26 g/mol. Its IUPAC name is [[[(4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]sulfonylamino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[[(4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]sulfonylamino]-phosphonomethyl]phosphonic acid
PubChem CID123584997
Molecular FormulaC10H17NO8P2S
Molecular Weight373.26 g/mol
Exact Mass373.02
IUPAC Name[[[(4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]sulfonylamino]-phosphonomethyl]phosphonic acid
SMILESC=C=C/C(C)=C\C=C(C)S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H17NO8P2S/c1-4-5-8(2)6-7-9(3)22(18,19)11-10(20(12,13)14)21(15,16)17/h5-7,10-11H,1H2,2-3H3,(H2,12,13,14)(H2,15,16,17)/b8-6-,9-7?
InChIKeyGVSMWJKHONZACL-VFUVOHNVSA-N
XLogP0.74
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 176519546
N-methylsulfanylbuta-2,3-dienamide
CID 176523508
[benzenesulfonamido(phosphono)methyl]phosphonic acid
CID 10068042
bis(1,1-dihydroxypropan-2-one);phosphoric acid
CID 87667441
2-hydroxy-2-[hydroxy(methyl)phosphoryl]acetic acid
CID 13309452
1-methoxyethyl buta-2,3-dienoate
CID 21057454
2-prop-1-en-2-yloxyhexa-4,5-dien-3-one
CID 90694750
[2-methyl-1-(prop-2-enoylamino)propyl]phosphonic acid
CID 22111436
methylphosphonic acid;2-propan-2-ylsulfonylpropane
CID 87563498
7-fluoro-4-methylhepta-1,2,4-triene
CID 57085200

Frequently Asked Questions

What is the IUPAC name of [[[(4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]sulfonylamino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[[(4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]sulfonylamino]-phosphonomethyl]phosphonic acid (CID 123584997) is [[[(4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]sulfonylamino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[[(4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]sulfonylamino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[[(4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]sulfonylamino]-phosphonomethyl]phosphonic acid is C=C=C/C(C)=C\C=C(C)S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [[[(4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]sulfonylamino]-phosphonomethyl]phosphonic acid?
The InChIKey is GVSMWJKHONZACL-VFUVOHNVSA-N. The full InChI is InChI=1S/C10H17NO8P2S/c1-4-5-8(2)6-7-9(3)22(18,19)11-10(20(12,13)14)21(15,16)17/h5-7,10-11H,1H2,2-3H3,(H2,12,13,14)(H2,15,16,17)/b8-6-,9-7?.
What are the key properties of [[[(4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]sulfonylamino]-phosphonomethyl]phosphonic acid?
[[[(4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]sulfonylamino]-phosphonomethyl]phosphonic acid has a molecular weight of 373.26 g/mol, XLogP of 0.74, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]sulfonylamino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 123584997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).