4-carbamoyloxy-5-hydroxybenzene-1,3-disulfonic acid

C7H7NO9S2 — CID 87517544

IUPAC4-carbamoyloxy-5-hydroxybenzene-1,3-disulfonic acid
SMILESNC(=O)Oc1c(O)cc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C7H7NO9S2/c8-7(10)17-6-4(9)1-3(18(11,12)13)2-5(6)19(14,15)16/h1-2,9H,(H2,8,10)(H,11,12,13)(H,14,15,16)
InChIKeyFHWILSCPMJOMSK-UHFFFAOYSA-N
MW313.27 g/mol
LogP-0.66
Rot. Bonds3

About 4-carbamoyloxy-5-hydroxybenzene-1,3-disulfonic acid

4-carbamoyloxy-5-hydroxybenzene-1,3-disulfonic acid (PubChem CID 87517544) has the molecular formula C7H7NO9S2 and a molecular weight of 313.27 g/mol. Its IUPAC name is 4-carbamoyloxy-5-hydroxybenzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-carbamoyloxy-5-hydroxybenzene-1,3-disulfonic acid
PubChem CID87517544
Molecular FormulaC7H7NO9S2
Molecular Weight313.27 g/mol
Exact Mass312.96
IUPAC Name4-carbamoyloxy-5-hydroxybenzene-1,3-disulfonic acid
SMILESNC(=O)Oc1c(O)cc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C7H7NO9S2/c8-7(10)17-6-4(9)1-3(18(11,12)13)2-5(6)19(14,15)16/h1-2,9H,(H2,8,10)(H,11,12,13)(H,14,15,16)
InChIKeyFHWILSCPMJOMSK-UHFFFAOYSA-N
XLogP-0.66
TPSA181.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-iodooxy-5-sulfamoylbenzene-1,3-disulfonic acid
CID 174333014
4-(2,3-dihydroxy-5-sulfophenyl)sulfonyloxy-5-hydroxybenzene-1,3-disulfonic acid
CID 91023682
sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride
CID 172995228
5-hydroxynaphthalene-1,3-disulfonic acid
CID 19366258
7-amino-6-hydroxynaphthalene-1,3-disulfonic acid
CID 22616894
3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid
CID 23422563
3,4-diamino-5-hydroxynaphthalene-1,7-disulfonic acid
CID 143119563
5-hydroxynaphthalene-1,7-disulfonic acid
CID 21259642
3,4,5-trihydroxybenzenesulfonic acid
CID 15787789
CID 87126465
CID 87126465
3-chloro-5-hydroxynaphthalene-2,7-disulfonic acid
CID 86057490
8-[carbamoyl-(5-hydroxy-7-sulfonaphthalen-1-yl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 139768544

Frequently Asked Questions

What is the IUPAC name of 4-carbamoyloxy-5-hydroxybenzene-1,3-disulfonic acid?
The IUPAC name of 4-carbamoyloxy-5-hydroxybenzene-1,3-disulfonic acid (CID 87517544) is 4-carbamoyloxy-5-hydroxybenzene-1,3-disulfonic acid.
What is the SMILES notation for 4-carbamoyloxy-5-hydroxybenzene-1,3-disulfonic acid?
The canonical SMILES for 4-carbamoyloxy-5-hydroxybenzene-1,3-disulfonic acid is NC(=O)Oc1c(O)cc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4-carbamoyloxy-5-hydroxybenzene-1,3-disulfonic acid?
The InChIKey is FHWILSCPMJOMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO9S2/c8-7(10)17-6-4(9)1-3(18(11,12)13)2-5(6)19(14,15)16/h1-2,9H,(H2,8,10)(H,11,12,13)(H,14,15,16).
What are the key properties of 4-carbamoyloxy-5-hydroxybenzene-1,3-disulfonic acid?
4-carbamoyloxy-5-hydroxybenzene-1,3-disulfonic acid has a molecular weight of 313.27 g/mol, XLogP of -0.66, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoyloxy-5-hydroxybenzene-1,3-disulfonic acid is sourced from PubChem (CID 87517544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).