9-[[(3R)-3-carboxybutanoyl]oxymethyl]-9H-fluorene-3,6-disulfonate;(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoic acid;sulfuric acid

C38H36O18S3-2 — CID 157234890

IUPAC9-[[(3R)-3-carboxybutanoyl]oxymethyl]-9H-fluorene-3,6-disulfonate;(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoic acid;sulfuric acid
SMILESC[C@H](CC(=O)OCC1c2ccc(S(=O)(=O)[O-])cc2-c2cc(S(=O)(=O)[O-])ccc21)C(=O)O.C[C@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.O=S(=O)(O)O
InChIInChI=1S/C19H18O10S2.C19H18O4.H2O4S/c1-10(19(21)22)6-18(20)29-9-17-13-4-2-11(30(23,24)25)7-15(13)16-8-12(31(26,27)28)3-5-14(16)17;1-12(19(21)22)10-18(20)23-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17;1-5(2,3)4/h2-5,7-8,10,17H,6,9H2,1H3,(H,21,22)(H,23,24,25)(H,26,27,28);2-9,12,17H,10-11H2,1H3,(H,21,22);(H2,1,2,3,4)/p-2/t10-;12-;/m11./s1
InChIKeyPVJBVZOPJDEPNM-GOZVBPGLSA-L
MW876.89 g/mol
LogP4.06
Rot. Bonds12

About 9-[[(3R)-3-carboxybutanoyl]oxymethyl]-9H-fluorene-3,6-disulfonate;(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoic acid;sulfuric acid

9-[[(3R)-3-carboxybutanoyl]oxymethyl]-9H-fluorene-3,6-disulfonate;(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoic acid;sulfuric acid (PubChem CID 157234890) has the molecular formula C38H36O18S3-2 and a molecular weight of 876.89 g/mol. Its IUPAC name is 9-[[(3R)-3-carboxybutanoyl]oxymethyl]-9H-fluorene-3,6-disulfonate;(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoic acid;sulfuric acid.

Molecular Properties

Compound Name9-[[(3R)-3-carboxybutanoyl]oxymethyl]-9H-fluorene-3,6-disulfonate;(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoic acid;sulfuric acid
PubChem CID157234890
Molecular FormulaC38H36O18S3-2
Molecular Weight876.89 g/mol
Exact Mass876.11
IUPAC Name9-[[(3R)-3-carboxybutanoyl]oxymethyl]-9H-fluorene-3,6-disulfonate;(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoic acid;sulfuric acid
SMILESC[C@H](CC(=O)OCC1c2ccc(S(=O)(=O)[O-])cc2-c2cc(S(=O)(=O)[O-])ccc21)C(=O)O.C[C@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.O=S(=O)(O)O
InChIInChI=1S/C19H18O10S2.C19H18O4.H2O4S/c1-10(19(21)22)6-18(20)29-9-17-13-4-2-11(30(23,24)25)7-15(13)16-8-12(31(26,27)28)3-5-14(16)17;1-12(19(21)22)10-18(20)23-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17;1-5(2,3)4/h2-5,7-8,10,17H,6,9H2,1H3,(H,21,22)(H,23,24,25)(H,26,27,28);2-9,12,17H,10-11H2,1H3,(H,21,22);(H2,1,2,3,4)/p-2/t10-;12-;/m11./s1
InChIKeyPVJBVZOPJDEPNM-GOZVBPGLSA-L
XLogP4.06
TPSA316.20 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.89
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 9-[[(3R)-3-carboxybutanoyl]oxymethyl]-9H-fluorene-3,6-disulfonate;(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoic acid;sulfuric acid with MolForge

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Related Compounds

[1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate
CID 45146846
(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid
CID 159963663
(2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 54296173
2-amino-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 14559129
sodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate
CID 138114573
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-3-methylpentanoic acid
CID 149470928
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4-methylpentanoic acid
CID 58273355
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4,4-dimethylpentanoic acid
CID 147470453
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid
CID 157199768

Frequently Asked Questions

What is the IUPAC name of 9-[[(3R)-3-carboxybutanoyl]oxymethyl]-9H-fluorene-3,6-disulfonate;(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoic acid;sulfuric acid?
The IUPAC name of 9-[[(3R)-3-carboxybutanoyl]oxymethyl]-9H-fluorene-3,6-disulfonate;(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoic acid;sulfuric acid (CID 157234890) is 9-[[(3R)-3-carboxybutanoyl]oxymethyl]-9H-fluorene-3,6-disulfonate;(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoic acid;sulfuric acid.
What is the SMILES notation for 9-[[(3R)-3-carboxybutanoyl]oxymethyl]-9H-fluorene-3,6-disulfonate;(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoic acid;sulfuric acid?
The canonical SMILES for 9-[[(3R)-3-carboxybutanoyl]oxymethyl]-9H-fluorene-3,6-disulfonate;(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoic acid;sulfuric acid is C[C@H](CC(=O)OCC1c2ccc(S(=O)(=O)[O-])cc2-c2cc(S(=O)(=O)[O-])ccc21)C(=O)O.C[C@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.O=S(=O)(O)O.
What is the InChIKey of 9-[[(3R)-3-carboxybutanoyl]oxymethyl]-9H-fluorene-3,6-disulfonate;(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoic acid;sulfuric acid?
The InChIKey is PVJBVZOPJDEPNM-GOZVBPGLSA-L. The full InChI is InChI=1S/C19H18O10S2.C19H18O4.H2O4S/c1-10(19(21)22)6-18(20)29-9-17-13-4-2-11(30(23,24)25)7-15(13)16-8-12(31(26,27)28)3-5-14(16)17;1-12(19(21)22)10-18(20)23-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17;1-5(2,3)4/h2-5,7-8,10,17H,6,9H2,1H3,(H,21,22)(H,23,24,25)(H,26,27,28);2-9,12,17H,10-11H2,1H3,(H,21,22);(H2,1,2,3,4)/p-2/t10-;12-;/m11./s1.
What are the key properties of 9-[[(3R)-3-carboxybutanoyl]oxymethyl]-9H-fluorene-3,6-disulfonate;(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoic acid;sulfuric acid?
9-[[(3R)-3-carboxybutanoyl]oxymethyl]-9H-fluorene-3,6-disulfonate;(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoic acid;sulfuric acid has a molecular weight of 876.89 g/mol, XLogP of 4.06, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(3R)-3-carboxybutanoyl]oxymethyl]-9H-fluorene-3,6-disulfonate;(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoic acid;sulfuric acid is sourced from PubChem (CID 157234890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).