7-(hydroxy-methylidene-oxo-λ6-sulfanyl)-4-(2-oxopropoxy)naphthalene-2-sulfonic acid

C14H14O7S2 — CID 143443540

IUPAC7-(hydroxy-methylidene-oxo-λ6-sulfanyl)-4-(2-oxopropoxy)naphthalene-2-sulfonic acid
SMILESC=S(=O)(O)c1ccc2c(OCC(C)=O)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C14H14O7S2/c1-9(15)8-21-14-7-12(23(18,19)20)6-10-5-11(22(2,16)17)3-4-13(10)14/h3-7H,2,8H2,1H3,(H,16,17)(H,18,19,20)
InChIKeyQRLWFWCXYUMEDU-UHFFFAOYSA-N
MW358.39 g/mol
LogP1.60
Rot. Bonds5

About 7-(hydroxy-methylidene-oxo-λ6-sulfanyl)-4-(2-oxopropoxy)naphthalene-2-sulfonic acid

7-(hydroxy-methylidene-oxo-λ6-sulfanyl)-4-(2-oxopropoxy)naphthalene-2-sulfonic acid (PubChem CID 143443540) has the molecular formula C14H14O7S2 and a molecular weight of 358.39 g/mol. Its IUPAC name is 7-(hydroxy-methylidene-oxo-λ6-sulfanyl)-4-(2-oxopropoxy)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-(hydroxy-methylidene-oxo-λ6-sulfanyl)-4-(2-oxopropoxy)naphthalene-2-sulfonic acid
PubChem CID143443540
Molecular FormulaC14H14O7S2
Molecular Weight358.39 g/mol
Exact Mass358.02
IUPAC Name7-(hydroxy-methylidene-oxo-λ6-sulfanyl)-4-(2-oxopropoxy)naphthalene-2-sulfonic acid
SMILESC=S(=O)(O)c1ccc2c(OCC(C)=O)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C14H14O7S2/c1-9(15)8-21-14-7-12(23(18,19)20)6-10-5-11(22(2,16)17)3-4-13(10)14/h3-7H,2,8H2,1H3,(H,16,17)(H,18,19,20)
InChIKeyQRLWFWCXYUMEDU-UHFFFAOYSA-N
XLogP1.60
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-3-sulfonaphthalen-1-yl]oxyacetic acid
CID 22041811
4-(3,6-disulfonaphthalen-1-yl)oxynaphthalene-2,6-disulfonic acid
CID 167215059
sodium;hydride;4-[4-(prop-2-enoylamino)butoxy]naphthalene-2,7-disulfonic acid
CID 173387108
7-[(4-amino-3-methoxybenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 126503738
4-[4-[4-(3,6-disulfonaphthalen-1-yl)oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonic acid
CID 88913267
CID 87126465
CID 87126465
7-amino-4-(3-methylsulfonylprop-2-enoyloxy)naphthalene-2-sulfonic acid
CID 57281712
5-bis(2-ethoxy-6-sulfonaphthalen-1-yl)phosphanyl-6-ethoxynaphthalene-2-sulfonic acid
CID 102442046
6-(hydroxy-methylidene-oxo-λ6-sulfanyl)-2-methylnaphthalen-1-amine
CID 142938237
5-(6-sulfonaphthalen-1-yl)oxynaphthalene-2-sulfonic acid
CID 174648265
3-[(4-amino-3-methoxybenzoyl)amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid
CID 130236144
7-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 137492471

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxy-methylidene-oxo-λ6-sulfanyl)-4-(2-oxopropoxy)naphthalene-2-sulfonic acid?
The IUPAC name of 7-(hydroxy-methylidene-oxo-λ6-sulfanyl)-4-(2-oxopropoxy)naphthalene-2-sulfonic acid (CID 143443540) is 7-(hydroxy-methylidene-oxo-λ6-sulfanyl)-4-(2-oxopropoxy)naphthalene-2-sulfonic acid.
What is the SMILES notation for 7-(hydroxy-methylidene-oxo-λ6-sulfanyl)-4-(2-oxopropoxy)naphthalene-2-sulfonic acid?
The canonical SMILES for 7-(hydroxy-methylidene-oxo-λ6-sulfanyl)-4-(2-oxopropoxy)naphthalene-2-sulfonic acid is C=S(=O)(O)c1ccc2c(OCC(C)=O)cc(S(=O)(=O)O)cc2c1.
What is the InChIKey of 7-(hydroxy-methylidene-oxo-λ6-sulfanyl)-4-(2-oxopropoxy)naphthalene-2-sulfonic acid?
The InChIKey is QRLWFWCXYUMEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O7S2/c1-9(15)8-21-14-7-12(23(18,19)20)6-10-5-11(22(2,16)17)3-4-13(10)14/h3-7H,2,8H2,1H3,(H,16,17)(H,18,19,20).
What are the key properties of 7-(hydroxy-methylidene-oxo-λ6-sulfanyl)-4-(2-oxopropoxy)naphthalene-2-sulfonic acid?
7-(hydroxy-methylidene-oxo-λ6-sulfanyl)-4-(2-oxopropoxy)naphthalene-2-sulfonic acid has a molecular weight of 358.39 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxy-methylidene-oxo-λ6-sulfanyl)-4-(2-oxopropoxy)naphthalene-2-sulfonic acid is sourced from PubChem (CID 143443540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).