5-(2,3-dihydroxypropylsulfanyl)-4-fluoro-2-nitrobenzoic acid

C10H10FNO6S — CID 79683123

IUPAC5-(2,3-dihydroxypropylsulfanyl)-4-fluoro-2-nitrobenzoic acid
SMILESO=C(O)c1cc(SCC(O)CO)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10FNO6S/c11-7-2-8(12(17)18)6(10(15)16)1-9(7)19-4-5(14)3-13/h1-2,5,13-14H,3-4H2,(H,15,16)
InChIKeyHUNMVXYGABVAML-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.88
Rot. Bonds6

About 5-(2,3-dihydroxypropylsulfanyl)-4-fluoro-2-nitrobenzoic acid

5-(2,3-dihydroxypropylsulfanyl)-4-fluoro-2-nitrobenzoic acid (PubChem CID 79683123) has the molecular formula C10H10FNO6S and a molecular weight of 291.26 g/mol. Its IUPAC name is 5-(2,3-dihydroxypropylsulfanyl)-4-fluoro-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(2,3-dihydroxypropylsulfanyl)-4-fluoro-2-nitrobenzoic acid
PubChem CID79683123
Molecular FormulaC10H10FNO6S
Molecular Weight291.26 g/mol
Exact Mass291.02
IUPAC Name5-(2,3-dihydroxypropylsulfanyl)-4-fluoro-2-nitrobenzoic acid
SMILESO=C(O)c1cc(SCC(O)CO)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10FNO6S/c11-7-2-8(12(17)18)6(10(15)16)1-9(7)19-4-5(14)3-13/h1-2,5,13-14H,3-4H2,(H,15,16)
InChIKeyHUNMVXYGABVAML-UHFFFAOYSA-N
XLogP0.88
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid
CID 131417827
4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid
CID 79672426
2-fluoro-4-nitro-5-propylsulfanylbenzoic acid
CID 104700174
(2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol
CID 974778
5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid
CID 104700168
4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid
CID 83177095
4-fluoro-5-[methyl(1-methylsulfanylpropan-2-yl)amino]-2-nitrobenzoic acid
CID 115986021
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluoro-2-nitrobenzoic acid
CID 171900130
3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethyl-4-nitrobenzamide
CID 82988624
S-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822626
2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid
CID 171873213
3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide
CID 82988484

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydroxypropylsulfanyl)-4-fluoro-2-nitrobenzoic acid?
The IUPAC name of 5-(2,3-dihydroxypropylsulfanyl)-4-fluoro-2-nitrobenzoic acid (CID 79683123) is 5-(2,3-dihydroxypropylsulfanyl)-4-fluoro-2-nitrobenzoic acid.
What is the SMILES notation for 5-(2,3-dihydroxypropylsulfanyl)-4-fluoro-2-nitrobenzoic acid?
The canonical SMILES for 5-(2,3-dihydroxypropylsulfanyl)-4-fluoro-2-nitrobenzoic acid is O=C(O)c1cc(SCC(O)CO)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-(2,3-dihydroxypropylsulfanyl)-4-fluoro-2-nitrobenzoic acid?
The InChIKey is HUNMVXYGABVAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO6S/c11-7-2-8(12(17)18)6(10(15)16)1-9(7)19-4-5(14)3-13/h1-2,5,13-14H,3-4H2,(H,15,16).
What are the key properties of 5-(2,3-dihydroxypropylsulfanyl)-4-fluoro-2-nitrobenzoic acid?
5-(2,3-dihydroxypropylsulfanyl)-4-fluoro-2-nitrobenzoic acid has a molecular weight of 291.26 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydroxypropylsulfanyl)-4-fluoro-2-nitrobenzoic acid is sourced from PubChem (CID 79683123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).