4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid

C12H10ClNO8S2 — CID 88695738

IUPAC4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
SMILESO=C(CCl)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C12H10ClNO8S2/c13-5-11(16)14-8-1-2-10(24(20,21)22)7-3-6(23(17,18)19)4-9(15)12(7)8/h1-4,15H,5H2,(H,14,16)(H,17,18,19)(H,20,21,22)
InChIKeyBKBRAHVFJHVNSH-UHFFFAOYSA-N
MW395.80 g/mol
LogP1.22
Rot. Bonds4

About 4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid

4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid (PubChem CID 88695738) has the molecular formula C12H10ClNO8S2 and a molecular weight of 395.80 g/mol. Its IUPAC name is 4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid.

Molecular Properties

Compound Name4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
PubChem CID88695738
Molecular FormulaC12H10ClNO8S2
Molecular Weight395.80 g/mol
Exact Mass394.95
IUPAC Name4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
SMILESO=C(CCl)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C12H10ClNO8S2/c13-5-11(16)14-8-1-2-10(24(20,21)22)7-3-6(23(17,18)19)4-9(15)12(7)8/h1-4,15H,5H2,(H,14,16)(H,17,18,19)(H,20,21,22)
InChIKeyBKBRAHVFJHVNSH-UHFFFAOYSA-N
XLogP1.22
TPSA158.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.80
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 18431390
5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid
CID 19366275
5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid
CID 88684321
8-[(2-chloroacetyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 154373484
4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid
CID 88696579
4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 3018000
CID 173448929
CID 173448929
4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid
CID 19366271
2-[carboxymethyl-(8-hydroxy-4,6-disulfonaphthalen-1-yl)amino]acetic acid
CID 23422692
2-[(2-chloroacetyl)amino]-5-[[4-[(2-chloroacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid
CID 71403677
8-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 129203835
1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid
CID 141037759

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid?
The IUPAC name of 4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid (CID 88695738) is 4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid.
What is the SMILES notation for 4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid?
The canonical SMILES for 4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid is O=C(CCl)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12.
What is the InChIKey of 4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid?
The InChIKey is BKBRAHVFJHVNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO8S2/c13-5-11(16)14-8-1-2-10(24(20,21)22)7-3-6(23(17,18)19)4-9(15)12(7)8/h1-4,15H,5H2,(H,14,16)(H,17,18,19)(H,20,21,22).
What are the key properties of 4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid?
4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid has a molecular weight of 395.80 g/mol, XLogP of 1.22, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid is sourced from PubChem (CID 88695738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).